If you use Atomsk in your work, the citation of the following article will be greatly appreciated:
"Atomsk: A tool for manipulating and converting atomic data files" Pierre Hirel, Comput. Phys. Comm.197 (2015) 212-219 | doi:10.1016/j.cpc.2015.07.012
Atomsk was cited in the following published works. Many thanks to their authors!
2025
"In-depth study of the production and accumulation of defects during prolonged irradiation of nano-crystalline Ni and FeCoCrNi high-entropy alloy through MD simulation" B. Zhu et al., Comput. Mater. Science246 (2025) 113141 | doi: 10.1016/j.commatsci.2024.113341
"Exploring the mechanism of plastic deformation in BCC Mg-Li-Al alloys via Machine learning Molecular dynamics simulations" G. Zhang et al., Comput. Mater. Science246 (2025) 113396 | doi: 10.1016/j.commatsci.2024.113396
"β phase morphology analysis for enhancing friction properties and wear resistance of Ti-6Al-4V alloy" T. Si et al., Tribology Int.201 (2025) 110196 | doi: 10.1016/j.triboint.2024.110196
"Optimizing strength-ductility in NiCoMn medium entropy alloys with atomic-scale rapid composition design" Q. Gao et al., J. Mater. Science Tech.215 (2025) | doi: 10.1016/j.jmst.2024.07.024
2024
"First-Principles Study of Sulfur Corrosion Mechanism at Carbon Steel Grain Boundaries" T. Hou et al., J. Mater. Engin. Perform. (accepted) | doi: 10.1007/s11665-024-10113-5
"Comparative analysis of ternary TiAlNb interatomic potentials: moment tensor vs. deep learning approaches" A. Chandran et al., Front. Mater.11 (2024) 1466793 | doi: 10.3389/fmats.2024.1466793
"Orientation effects on shock-induced plastic deformation in FeNiCoCu high entropy alloy" P. Li et al., J. Appl. Phys.136 (2024) 135902 | doi: 10.1063/5.0231284
"Cutting mechanism of reaction-bonded silicon carbide in laser-assisted ultra-precision machining" C. Liu et al., Int. J. Machine Tools Manufac. (accepted) | doi: 10.1016/j.ijmachtools.2024.104219
"Microstructural evolution and mechanical behaviors of rock salt in energy storage: A molecular dynamics approach" Z. Zheng et al., Int. J. Rock Mech. Mining Sciences182 (2024) 105882 | doi: 10.1016/j.ijrmms.2024.105882
"Effect of pre-strain on hydrogen embrittlement of 7075 aluminum alloy and molecular dynamics simulation" Y. Wang et al., Int. J. Hydrogen Energy88 (2024) 626-637 | doi: 10.1016/j.ijhydene.2024.08.496
"Review of molecular dynamics simulations in laser-based micro/nano-fabrication" H. Liu et al., Nanoscale (accepted) | doi: 10.1039/D4NR03305A
"Interface diffusion behavior of machining NiFeCo/Cu polycrystalline/single-crystal multilayers" Y.-S. Lu et al., J. Manufactur. Processes127 (2024) 409-420 | doi: 10.1016/j.jmapro.2024.08.007
"Chiroptical detection and mutation analysis of cancer-associated extracellular vesicles using microfluidics with oriented chiral nanoparticles" Y.-T. Kang et al., Matter (accepted) | doi: 10.1016/j.matt.2024.09.005
"Atomic-scale insights into the effect of layer thickness ratio on the tensile properties of heterostructured nano-aluminum" P. Zhang et al., Mater. Today Commun.41 (2024) 110535 | doi: 10.1016/j.mtcomm.2024.110535
"Atomic-scale investigation on diffusion mechanism of immiscible Mo/Cu system under different temperatures and electric field" Y. Lu et al., Metals Corrosion (accepted) | doi: 10.1007/s10853-024-10257-8
"Influence of surface roughness on the deformation of gold nanoparticles under compression" H. Iteney et al., Acta Mater.281 (2024) 120317 | doi: 10.1016/j.actamat.2024.120317
"Atomistic investigation on the anisotropic elastic and plastic responses of nanotwinned metals" L. Sun et al., Mechanics Mater.199 (2024) 105164 | doi: 10.1016/j.mechmat.2024.105164
"Plastic evolution and phase transition mechanisms in γ-TiAl nano polycrystal by a molecular dynamics simulation" L. Li et al., J. Mater. Res. Tech.33 (2024) 1504-1511 | doi: 10.1016/j.jmrt.2024.09.173
"Automated defect identification in coherent diffraction imaging with smart continual learning" O. Yildiz et al., Neural Comput. Applic. (accepted) | doi: 10.1007/s00521-024-10415-8
"Optimizing the thermoelectric performance of n-type PbSe through dynamic doping driven by entropy engineering" S. Wu et al., J. Mater. Chem. A12 (2024) 26013-26024 | doi: 10.1039/D4TA04290E
"Exploring the electronic structure and lithium diffusion kinetics of amorphous tungsten oxide" C. Tang et al., AIP Advances14 (2024) 095117 | doi: 10.1063/5.0229132
"Study on the Plastic Deformation Mechanism of Void-Containing Twin-Crystal Magnesium with Symmetric Tilt Grain Boundary Angles" Q. Li et al., Cryst. Res. Technol.59 (2024) 2400119 | doi: 10.1002/crat.202400119
"Atomistic simulations of incident dislocation interactions with nickel grain boundaries" D.E. Page et al., Modelling Simul. Mater. Sci. Eng.32 (2024) 075006 | doi: 10.1088/1361-651X/ad6eab
"Physical mechanism for nanocrystalline NiTi alloy with ultrasmall-sized grains exhibiting one-way shape memory effect without temperature-induced phase transformation" Y. Zhang et al., Appl. Surf. Sci.677 (2024) 161056 | doi: 10.1016/j.apsusc.2024.161056
"Diffusion Coefficients of the Ni-Co-Fe Alloys Studied by Molecular Dynamics Simulation and CALPHAD Assessment" Y. Zhang et al., J. Phase Equilib. Diffus. (accepted) 2400350 | doi: 10.1007/s11669-024-01143-6
"Enhancement of Mechanical Properties of NiCo Alloy Induced by Inhomogeneous Gradient of Solute Element Segregation" D. Liu et al., Phys. Stat. Sol. B (accepted) 2400350 | doi: 10.1002/pssb.202400350
"Effect of helium bubbles on the mobility of edge dislocations in copper" M.T. Hoang et al., Modelling Simul. Mater. Sci. Eng.32 (2024) 075011 | doi: 10.1088/1361-651X/ad747e
"Comparative Analysis of Irradiation-stimulated Hardening in the Austenite and Ferrite Phases of F321 Stainless Steel" P.-D. Lin et al., Acta Mater. (accepted) 120409 | doi: 10.1016/j.actamat.2024.120409
"Study on the Plastic Deformation Mechanism of Void-Containing Twin-Crystal Magnesium with Symmetric Tilt Grain Boundary Angles" Q. Li et al., Crystal59 (2024) 2400119 | doi: 10.1002/crat.202400119
"Discerning the duality of H in Mg: H-induced damage and ductility" Y. Li et al., Int. J. Plast.181 (2024) 104084 | doi: 10.1016/j.ijplas.2024.104084
"Impact of local amorphous environment on the diffusion of sodium ions at the solid electrolyte interface in sodium-ion batteries" Y. Wang et al., Chinese Chem. Lett. (accepted) 110412 | doi: 10.1016/j.cclet.2024.110412
"Atomistic analysis of the mechanisms underlying irradiation-hardening in Fe–Ni–Cr alloys" A. Ustrzycka et al., Int. J. Plast.182 (2024) 104118 | doi: 10.1016/j.ijplas.2024.104118
"Oxygen ion diffusion in RE3TaO7: Why long-range migration of O2− is prohibited in the defective-fluorite structure?" G. Ren et al., Acta Mater.281 (2024) 120362 | doi: 10.1016/j.actamat.2024.120362
"Temperature-induced structure evolution in monocrystalline and polycrystalline cobalt via molecular dynamics simulations" J. Wang et al., Vacuum230 (2024) 113616 | doi: 10.1016/j.vacuum.2024.113616
"Investigation on the surface damage mechanism of single-crystal γ-TiAl alloy with pore defects based on nanocutting" P. Zhang et al., Vacuum229 (2024) 113613 | doi: 10.1016/j.vacuum.2024.113613
"Non-basal plasticity in the μ-phase at room temperature" W. Luo et al., Acta Mater.277 (2024) 120202 | doi: 10.1016/j.actamat.2024.120202
"Experimental and molecular dynamics study of the hydrogen embrittlement behavior of X52 steel: Analysis of abnormal hydrogen embrittlement susceptibility" R. Zhang et al., Int. J. Hydrogen Energy83 (2024) 987-1002 | doi: 10.1016/j.ijhydene.2024.08.183
"Effects of size and shape of hole defects on mechanical properties of biphenylene: A molecular dynamics study" S. Xiao et al., Nanotechnology35 (2024) 485703 | doi: 10.1088/1361-6528/ad7509
"Effects of bismuth particle inclusions on surface and internal wear of single crystal iron: A molecular dynamics simulation" G. Li et al., Micro Nanostr.193 (2024) 207912 | doi: 10.1016/j.micrna.2024.207912
"Integrated experimental and computational study on the effect of hydrogen in mechanical responses of pure tungsten" Y. Oh et al., Acta Mater.280 (2024) 120341 | doi: 10.1016/j.actamat.2024.120341
"Fundamental influence of irreversible stress–strain properties in solids on the validity of the ramp loading method" J. Shen and W. Kang, Matter Radiat. Extremes9 (2024) 067801 | doi: 10.1063/5.0210797
"Slip to twinning to slip transition in polycrystalline BCC-Fe: Effect of grain size" J. Veerababu et al., Physica B: Condens. Matter694 (2024) 416465 | doi: 10.1016/j.physb.2024.416465
"Highly accurate and efficient potential for bcc iron assisted by artificial neural networks" M. Zhang et al., Phys. Rev. B110 (2024) 054110 | doi: 10.1103/PhysRevB.110.054110
"Revealing the intergranular corrosion mechanism of AA5083 alloys through experiments and atomic-scale computation" C. Yao et al., J. Mater. Science Tech. (accepted) | doi: 10.1016/j.jmst.2024.06.055
"Mechanical response and grain boundary behavior of (HfNbTaTiZr)C high-entropy carbide ceramics and its constituent binary carbides" C. Li et al., Surf. Interf.52 (2024) 104982 | doi: 10.1016/j.surfin.2024.104982
"Development of a MD-FEM Coupling Analysis Method and Its Application to Nanopolycrystalline Aluminium" M. Muramatsu et al., J. Soc. Mater. Science, Japan73 (2024) 651-657 | doi: 10.2472/jsms.73.651
"Coupling of Piezo/Flexoelectricity and Its Effect on the Band Structure of Wrinkled ZnO Monolayers" P. Yin et al., Adv. Func. Mater. (accepted) 2408769 | doi: 10.1002/adfm.202408769
"Damage kinetics in high-temperature irradiated Ni crystals" C. Mieszczynski et al., Appl. Surf. Science676 (2024) 160991 | doi: 10.1016/j.apsusc.2024.160991
"Triple Junction Excess Energy in Polycrystalline Metals" N. Tuchinda and C.A. Schuh, Acta Mater.279 (2024) 120274 | doi: 10.1016/j.actamat.2024.120274
"Investigation on the room temperature compressive creep behavior of TC4 titanium alloy joints with vacuum electron beam welding" Y. Yan et al., Solid State Commun.391 (2024) 115641 | doi: 10.1016/j.ssc.2024.115641
"Non-basal plasticity in the μ-phase at room temperature" W. Luo et al., Acta Mater.277 (2024) 120202 | doi: 10.1016/j.actamat.2024.120202
"Effect of Bi content and temperature on the shear mechanical properties of Fe-Bi nanocomposites: a molecular dynamics study" P. Li et al., Modelling Simul. Mater. Sci. Eng.32 (2024) 065030 | doi: 10.1088/1361-651X/ad691c
"Exploring defect behavior in helium-irradiated single-crystal and nanocrystalline 3C-SiC at 800°C: A synergy of experimental and simulation techniques" Z. Wang et al., Acta Mater.279 (2024) 120281 | doi: 10.1016/j.actamat.2024.120281
"Electronic structure prediction of multi-million atom systems through uncertainty quantification enabled transfer learning" S. Pathrudkar et al., npj Comput. Mater.10 (2024) 175 | doi: 10.1038/s41524-024-01305-7
"Effect of alloying element content, temperature, and strain rate on the mechanical behavior of NbTiZrMoV high entropy alloy: A molecular dynamics study" Md.R. Islam et al., Mater. Today Commun.40 (2024) 110071 | doi: 10.1016/j.mtcomm.2024.110071
"Generating proton-disordered ice configurations using orientational simulated annealing" V.F. Cândido et al., J. Chem. Phys.161 (2024) 066101 | doi: 10.1063/5.0220111
"Lattice distortion enabling enhanced strength and plasticity in high entropy intermetallic alloy" H. Wang et al., Nature Commun.15 (2024) 6782 | doi: 10.1038/s41467-024-51204-0
"Multi-scale simulation and microstructure characteristics of TC4 ELI/Al 6013 plates by explosive welding" J. Zhou et al., J. Manufact. Processes124 (2024) 1180-1192 | doi: 10.1016/j.jmapro.2024.07.014
"Mechanical response and plastic deformation in single- and dual-phase polycrystalline FeNiAl alloys: molecular dynamics analysis" J. Ren et al., J. Mater. Science59 (2024) 14405-14419 | doi: 10.1007/s10853-024-09704-3
"Uniaxial tensile behaviors and Hall-Petch relationship of polycrystalline 316LN stainless steel via molecular dynamics simulation" C. Hong et al., Compt. Mater. Science244 (2024) 113195 | doi: 10.1016/j.commatsci.2024.113195
"Enhancing the stretchability of two-dimensional materials through kirigami: a molecular dynamics study on tungsten disulfide" K. Dey et al., RSC Adv.14 (2024) 24483-24491 | doi: 10.1039/D4RA04814H
"Phase transformation behavior and mechanical properties of NiTi shape memory alloys fabricated by directed laser deposition" G. Ma et al., Mater. Science Engin. A908 (2024) 146693 | doi: 10.1016/j.msea.2024.146693
"Atomic resolution coherent x-ray imaging with physics-based phase retrieval" J. Meziere et al., npj Comput. Mater.10 (2024) 167 | doi: 10.1038/s41524-024-01340-4
"Grain boundary segregation for the Fe-P system: Insights from atomistic modeling and Bayesian inference" A. Reichmann et al., Acta Mater.279 (2024) 120215 | doi: 10.1016/j.actamat.2024.120215
"Stress-tunable abilities of glass forming and mechanical amorphization" X. Li et al., Acta Mater.277 (2024) 120218 | doi: 10.1016/j.actamat.2024.120218
"Polycrystalline silicon, a molecular dynamics study: I. Deposition and growth modes" M. Santonen et al., Modelling Simul. Mater. Sci. Eng.32 (2024) 065025 | doi: 10.1088/1361-651X/ad5dd2
"Shear response of ⟨110⟩ asymmetric tilt grain boundaries in BCC-Fe" J. Veerababu et al., Phys. Scripta99 (2024) 085973 | doi: 10.1088/1402-4896/ad621a
"Effects of cutting tool geometry on material removal of a gradient nanograined CoCrNi medium entropy alloy" Y.-S. Lu et al., Beilstein J. Nanotechnol.15 (2024) 925-940 | doi: 10.3762/bjnano.15.76
"Structure and exfoliation mechanism of two-dimensional boron nanosheets" J.-Y. Chung et al., Nature Commun.15 (2024) 6122 | doi: 10.1038/s41467-024-49974-8
"Investigation on interfacial compound growth kinetics in Sn-0.7Cu/Cu solder joint and mechanism analysis: Experiments and molecular dynamics simulations" T. Ma et al., Mater. Charac.215 (2024) 114193 | doi: 10.1016/j.matchar.2024.114193
"Orientation-dependent tribological behavior of the graphite–diamond composite" T. Jin et al., Tribol. Int.199 (2024) 110013 | doi: 10.1016/j.triboint.2024.110013
"The Li2Ti6O13 and Li2Zr6O13 composite as a high-performance anode for alkali-ion batteries: a molecular dynamics study" Y.A. Zulueta et al., RSC Adv.14 (2024) 22974-22980 | doi: 10.1039/D4RA02998D
"Phase transformation behavior and mechanical properties of NiTi shape memory alloys fabricated by directed laser deposition" G. Ma et al., Mater. Science Engin. A908 (2024) 146693 | doi: 10.1016/j.msea.2024.146693
"Score-based denoising for atomic structure identification" T. Hsu et al., npj Comput. Mater.10 (2024) 155 | doi: 10.1038/s41524-024-01337-z
"Role of dislocations on martensitic transformation temperatures and microstructure: A molecular dynamics study" D. Farache et al., J. Appl. Phys.136 (2024) 035106 | doi: 10.1063/5.0208406
"Development of embedded-atom method (EAM) potential for Palladium–Barium alloy" S. Pal and S. Mukhopadhyay, Molec. Simu. (accepted) | doi: 10.1080/08927022.2024.2376327
"Simulation of structure of special tilt boundary and grainboundary self-diffusion in Ti" V. Popov et al., Diff. Fund.34 (2024) 1152 | doi: 10.62721/diffusion-fundamentals.34.1152
"What are the digital skills sought by scientific employers in potential candidates?" G. Zhang et al., J. High. Educ. Policy M. (accepted) | doi: 10.1080/1360080X.2024.2374392
"Study of the microstructure, corrosion behavior, and mechanical properties of AZ91D composites containing various graphene-based nanomaterials" L. Li et al., Mater. Science Engin. A912 (2024) 146939 | doi: 10.1016/j.msea.2024.146939
"Understanding the Role of ½⟨110⟩ Dislocations in Deformation Mechanisms of Single-Crystal High-Entropy Carbide Ceramics from Machine Learning Force Field Simulations" J. Liu et al., ACS Appl. Eng. Mater.2 (2024) 1857-1865 | doi: 10.1021/acsaenm.4c00280
"Influence of interface on deformation compatibility of a heterogeneous Cu/Al nanoscale multilayer" X. Liu et al., Mater. Today Commun.40 (2024) 109510 | doi: 10.1016/j.mtcomm.2024.109510
"Five-fold twin formation in face-centered cubic metals under impact loading" J. Li et al., Materialia36 (2024) 102156 | doi: 10.1016/j.mtla.2024.102156
"Multiscale simulation combined with experimental investigation on residual stress and microstructure of TC6 titanium alloy treated by laser shock peening" J. Li et al., Mater. Today Commun.40 (2024) 109484 | doi: 10.1016/j.mtcomm.2024.109484
"Effects of bismuth particle inclusions on surface and internal wear of single crystal iron: A molecular dynamics simulation" G. Li et al., Micro Nanostructures193 (2024) 207912 | doi: 10.1016/j.micrna.2024.207912
"Uniaxial tensile behaviors and Hall-Petch relationship of polycrystalline 316LN stainless steel via molecular dynamics simulation" C. Hong et al., Comput. Mater. Science244 (2024) 113195 | doi: 10.1016/j.commatsci.2024.113195
"Pt Schwarz crystals stabilized by minimal-surface grain boundaries and twins at the grain size limit" H.L. Fu et al., Acta Mater.276 (2024) 120007 | doi: 10.1016/j.actamat.2024.120007
"New tetragonal phases of titanium under shock loading - Predicted by molecular dynamics and ab initio calculations" D.-D. Jiang and J.-Li Shao, Scripta Mater.251 (2024) 116223 | doi: 10.1016/j.scriptamat.2024.116223
"Edge Dislocation and Grain Boundaries Effects on the Mechanical Properties in NiCoAl Medium Entropy Alloy" M. Khan and Md. L. Ali, Adv. Engin. Mater.26 (2024) 2400614 | doi: 10.1002/adem.202400614
"On the Temperature and Composition Dependence of Non-basal Stacking Faults in C14 Laves Phases" Z. Xie et al., Adv. Engin. Mater. (accepted) 2400885 | doi: 10.1002/adem.202400885
"Pseudo-twin boundary improves flow stress and cyclic stability of TiAl single crystal" Y. Zhu et al., Int. J. Plast.179 (2024) 104021 | doi: 10.1016/j.ijplas.2024.104021
"Insights on the microstructural correlations of density and specific heat capacity for halophilic fission products and NaF-BeF2 molten mixtures" X. Li et al., J. Nucl. Mater.599 (2024) 155201 | doi: 10.1016/j.jnucmat.2024.155201
"Achieving better strength-toughness synergy in heterogeneous Cu/Ni/graphene composites: A molecular dynamics simulation" S. Zhang et al., Mater. Today Commun.40 (2024) 109757 | doi: 10.1016/j.mtcomm.2024.109757
"Theoretical Approaches for the Determination of Defect and Transport Properties in Selected Battery Materials" Y.A. Zulueta et al., in Computational design of battery materials, Springer (2024) 293-328 | doi: 10.1007/978-3-031-47303-6_11
"Jumping behavior of water nanodroplets on a superhydrophobic surface in high Ohnesorge number (Oh) regime" E.H. Shopnil et al., Comput. Fluids280 (2024) 106344 | doi: 10.1016/j.compfluid.2024.106344
"Unraveling dislocation-based strengthening in refractory multi-principal element alloys" T. Wang et al., npj Comput. Mater.10 (2024) 143 | doi: 10.1038/s41524-024-01330-6
"Crack growth and fracture mechanics of CuCrFeNiCo high-entropy alloy during tension testing" A.-S. Tran et al., Phys. Scr.99 (2024) 085401 | doi: 10.1088/1402-4896/ad5a48
"Microstructure-dependent nanoindentation deformation behavior of TaTiZrV refractory high-entropy alloy" D.-Q. Doan, Int. J. Refract. Metals Hard Metals123 (2024) 106769 | doi: 10.1016/j.ijrmhm.2024.106769
"A machine learning framework for the prediction of grain boundary segregation in chemically complex environments" D. Aksoy et al., Modell. Simul. Mater. Science Engin.32 (2024) 065011 | doi: 10.1088/1361-651X/ad585f
"Theoretical Understanding of Electromigration-Related Surface Diffusion and Current-Induced Force in Ag–Pd Systems" Y. Zhang et al., ACS Omega9 (2024) 29576-29584 | doi: 10.1021/acsomega.4c02663
"Influence of chemical composition on the room temperature plasticity of C15 Ca-Al-Mg Laves phases" M. Freund et al., Acta Mater.276 (2024) 120124 | doi: 10.1016/j.actamat.2024.120124
"Probing phase transformation and dislocation evolution in high-entropy alloy under cyclic loadings" J. Zhang et al., Mater. Lett.371 (2024) 136940 | doi: 10.1016/j.matlet.2024.136940
"Atomic-scale three-dimensional irradiation-induced defect kinetics models for bcc Fe-based alloys" P.-D. Lin et al., J. Mater. Res. Tech.31 (2024) 1250-1257 | doi: 10.1016/j.jmrt.2024.06.122
"Transforming an Ionic Conductor into an Electronic Conductor via Crystallization: In Situ Evolution of Transference Numbers and Structure in (La,Sr)(Ga,Fe)O3-x Perovskite Thin Films" H.B. Buckner et al., Adv. Func. Mater. (accepted) 2401854 | doi: 10.1002/adfm.202401854
"Cooperative dislocations for pressure-dependent sequential deformation of multi-principal element alloys under shock loading" F. Zhang et al., Acta Mater. (accepted) 120150 | doi: 10.1016/j.actamat.2024.120150
"A first step towards understanding thermomechanical behavior of the Nb-Cr system through interatomic potential development and molecular dynamics simulations" L.A. Heaton and A.J. Samin, Scientific Reports14 (2024) 14408 | doi: 10.1038/s41598-024-64920-w
"Atomic simulation study on the effect of defects on nano-cutting mechanism of single crystal copper" X. Jing et al., Mater. Today Commun.40 (2024) 109466 | doi: 10.1016/j.mtcomm.2024.109466
"Solute clustering and its role in a titanium alloy made by laser powder bed fusion" X. Chen et al., Additive Manufact.87 (2024) 104243 | doi: 10.1016/j.addma.2024.104243
"Influence of temperature, stress, and grain size on behavior of nano-polycrystalline niobium" Y-P. Yan et al., Chinese Phys. B33 (2024) 076201 | doi: 10.1088/1674-1056/ad3b83
"Computational chemistry analysis of passive layer formation and breakdown mechanisms in ferritic stainless steels" V. Jamebozorgi et al., Corrosion Science235 (2024) 112194 | doi: 10.1016/j.corsci.2024.112194
"Effect of bismuth on the mechanical properties and microstructure evolution of iron matrix during drawing: a molecular dynamics study" Z. Chen et al., Phys. Scr.99 (2024) 075408 | doi: 10.1088/1402-4896/ad5513
"Molecular dynamics simulation of the effect of tool parameters on nano-cutting of polycrystalline γ-TiAl alloys" Y. Zhou et al., Modell. Simul. Mater. Science Engin.32 (2024) 065005 | doi: 10.1088/1361-651X/ad54e3
"Physical mechanisms for dependence of temperature-induced phase transition and shape memory effect on grain size in nanocrystalline NiTi shape memory alloys" Y. Zhang et al., J. Alloys Comp.1002 (2024) 175225 | doi: 10.1016/j.jallcom.2024.175225
"Molecular Dynamics Simulation of the Mechanical Behavior of Duplex Stainless Steels with Nanotwin Structure" L. Li et al., J. Mater. Engin. Perf. (accepted) | doi: 10.1007/s11665-024-09400-y
"Two-phase model for inverse Hall–Petch effect in nanocrystalline thin film: Atomistic simulation study" A. Yadav et al., Acta Mater.276 (2024) 120084 | doi: 10.1016/j.actamat.2024.120084
"Molecular dynamics simulations of polycrystalline titanium mechanical properties: Grain size effect" Y. Niu et al., Mater. Today Commun.40 (2024) 109558 | doi: 10.1016/j.mtcomm.2024.109558
"Ab Initio-Based Bond Order Potential for Arsenene Polymorphs Developed via Hierarchical Reinforcement Learning" A. Koneru et al., J. Phys. Chem. A (accepted) | doi: 10.1021/acs.jpca.4c01040
"Nanoscale spatially resolved thermal transport in nanocrystalline 3C-SiC" O. Farzadian et al., Appl. Phys. Lett.124 (2024) 232203 | doi: 10.1063/5.0206189
"Molecular dynamics simulation of CoCrFeMnNi with twin boundaries under high-speed impact" X. Yao and H. Li, J. Phys.: Conf. Series2730 (2024) 012024 | doi: 10.1088/1742-6596/2730/1/012024
"Graph-theoretical chirality measure and chirality–property relations for chemical structures with multiscale mirror asymmetries" M. Cha et al., Chirality36 (2024) e23678 | doi: 10.1002/chir.23678
"Effects of {1012} Twin Boundary on Nanotribological Behavior of Pure Mg: A Molecular Dynamics Simulation" B.-J. Lv et al., J. Mater. Engin. Perf. (accepted) | doi: 10.1007/s11665-024-09567-4
"Effect of Grain Size on Nanometric Cutting of Polycrystalline Silicon via Molecular Dynamics Simulation" W. Guo et al., Micromachines15 (2024) 767 | doi: 10.3390/mi15060767
"Theoretical study on the influence of grain size on the strength, toughness and plastic deformation mechanism of pre-cracked polycrystalline high entropy alloys" Y. Kang et al., Mater. Today Commun.39 (2024) 109081 | doi: 10.1016/j.mtcomm.2024.109081
"Interactions between irradiation-induced defects and dislocations in concentrated solid solution alloys" Y. Xiong et al., J. Nucl. Mater.597 (2024) 155144 | doi: 10.1016/j.jnucmat.2024.155144
"Advanced mechanical properties obtained via transition metals doped in CrFeNi medium entropy alloy" Md. N. Mahamud Nobin et al., J. Mater. Res. Tech.30 (2024) 5334-5345 | doi: 10.1016/j.jmrt.2024.04.247
"Twinning dominated microstructural evolution in tungsten under impact loading" J. Li et al., J. Mater. Science59 (2024) 11143-11156 | doi: 10.1007/s10853-024-09823-x
"The Modulation of Compositional Heterogeneity for Controlling Shear Banding in Co-P Metallic Nanoglasses" T. Li et al., Nanomaterials14 (2024) 993 | doi: 10.3390/nano14120993
"Directional solidification of Cu with dispersed W nanoparticles: A molecular dynamics study in the context of additive manufacturing" Q. Bizot et al., Materialia36 (2024) 102140 | doi: 10.1016/j.mtla.2024.102140
"Mechanical Properties and Microstructure of the Shear Band Formed at Cryogenic Temperature in the NiCrFe Medium-Entropy Alloy" R. Liu et al., Acta Metall. Sinica37 (2024) 1377-1386 | doi: 10.1007/s40195-024-01720-1
"Microstructural mechanisms endowing high strength-ductility synergy in CoCrNi medium entropy alloy prepared by laser powder bed fusion" M. Yi et al., Add. Manufac.87 (2024) 104229 | doi: 10.1016/j.addma.2024.104229
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"Molecular dynamics simulations on nanocrystalline super-elastic NiTi shape memory alloy by addressing transformation ratchetting and its atomic mechanism" B. Wang et al., Int. J. Plast.125 (2020) 374-394 | doi: 10.1016/j.ijplas.2019.10.009
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"Molecular dynamics study of temperature and heating rate-dependent sintering of titanium nanoparticles and its influence on the sequent tension tests of the formed particle-chain products" J. Jeon et al., J. Nanopart. Res.22 (2020) 26 | doi: 10.1007/s11051-019-4747-3
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"Molecular Dynamics Study of Tilt Grain Boundary Evolution during the Growth of Beryllium Thin Films" X. Zhu and X. Cheng, J. Crystal Growth531 (2020) 125366 | doi: 10.1016/j.jcrysgro.2019.125366
"Data on A parametric temperature dependent potential for β-PbF2: A numerical investigation by molecular dynamics" J.D. López et al., Data in Brief28 (2020) 104865 | doi: 10.1016/j.dib.2019.104865
"Probing the indentation induced nanoscale damage of rhenium" H. Liu et al., Materials & Design186 (2020) 108362 | doi: 10.1016/j.matdes.2019.108362
"Understanding the strain rate sensitivity of nanocrystalline copper using molecular dynamics simulations" A. Rida et al., Comput. Mater. Science172 (2020) 109294 | doi: 10.1016/j.commatsci.2019.109294
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2019
"Molecular dynamics simulations of point/line defect structures and oxygen diffusion mechanism in yttrium-doped barium zirconate" X. Li et al., Scientia Sinica Chemica49 (2019) 1104-1113 | doi: 10.1360/SSC-2019-0044
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"Atomic Study on Tension Behaviors of Sub-10 nm NanoPolycrystalline Cu-Ta Alloy" W. Li et al., Materials12 (2019) 3913 | doi: 10.3390/ma12233913
"Effect of helium on tensile properties of tungsten Σ3{112} symmetrical grain boundary studied by molecular dynamics" F.-B. Li et al., Transactions of Materials and Heat Treatment40 (2019) 96-104 | doi: 10.13289/j.issn.1009-6264.2019-0099
"Ab Initio Monte Carlo Simulations of the Acidic Dissolution of Stainless Steels Effect of Mechanical Deformation" B. Malki et al., J. Electrochem. Soc.166 (2019) C564-C570 | doi: 10.1149/2.0921915jes
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"Cyclic Plastic Deformation Response of Nanocrystalline BCC Iron" A. Rajput and S.K. Paul, Metals Mater. Int. (2019) | doi: 10.1007/s12540-019-00475-0
"Impact of Grains on Thermal Transport of Polycrystalline Graphene Nanoribbon" S. Mahmood et al., 2019 IEEE International WIE Conference on Electrical and Computer Engineering (WIECON-ECE) (2019) 1-4 | doi: 10.1109/WIECON-ECE48653.2019.9019966
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"Fast Oxygen Transport in Bottle-like Channels for Y-doped BaZrO3: A Reactive Molecular Dynamics Investigation" X. Li et al., J. Phys Chem. C123 (2019) 25611-25617 | doi: 10.1021/acs.jpcc.9b07885
"Atomistic Study of the Role of Defects on α → ε Phase Transformations in Iron under Hydrostatic Compression" H.-T. Luu et al., Metals9 (2019) 10 | doi: 10.3390/met9101040
"Atomistic investigation of the deformation mechanisms in nanocrystalline Cu with amorphous intergranular films" A.H. Neelav et al., J. Appl. Phys.126 (2019) 125101 | doi: 10.1063/1.5119150
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"Insights into the mechanical properties and fracture mechanism of Cadmium Telluride nanowire" A.M. Munshi et al., Mater. Res. Express6 (2019) 105083 | doi: 10.1088/2053-1591/ab3ba1
"Molecular dynamics simulations of shock loading of nearly fully dense granular Ni-Al composites " Y. Xiong et al., Phys. Chem. Chem. Phys.21 (2019) 20252-20261 | doi: 10.1039/C9CP02920F
"Nucleation and growth of helium bubble at (110) twist grain boundaries in tungsten studied by molecular dynamics" F.-B. Li et al., Chinese Phys. B28 (2019) 085203 | doi: 10.1088/1674-1056/28/8/085203
"Effective stiffness tensor of nanocrystalline materials of cubic symmetry: The core-shell model and atomistic estimates" K. Kowalczyk-Gajewska and M. Maździarz, Int. J. Engin. Science144 (2019) 103134 | doi: 10.1016/j.ijengsci.2019.103134
"Study on Diamond Cutting of Ion Implanted Tungsten Carbide With and Without Ultrasonic Vibration" J. Wang et al., Nanofact. Metrology2 (2019) 177-185 | doi: 10.1007/s41871-019-00042-6
"Shift of Creep Mechanism in Nanocrystalline NiAl Alloy" Z. Sun et al., Materials12 (2019) 2508 | doi: 10.3390/ma12162508
"Strong strain hardening in ultrafast melt-quenched nanocrystalline Cu: The role of fivefold twins" A.H. Zahiri et al., J. Appl. Phys.126 (2019) 075103 | doi: 10.1063/1.5110287
"Strengthening of Al-Cu alloys by Guinier-Preston zones: Predictions from atomistic simulations" G. Esteban-Manzanares et al., J. Mechanics Phys. Solids132 (2019) 103675 | doi: 10.1016/j.jmps.2019.07.018
"Nanocontacts and Gaussian Filters: Insights into the Idea of Filtering Contact Stress Fields for Removing the Effects of Surface Roughness at the Atomic Scale" S. Solhjoo et al., Tribology Lett.67 (2019) 94 | doi: 10.1007/s11249-019-1209-0
"Resilient Pathways to Atomic Attachment of Quantum Dot Dimers and Artificial Solids from Faceted CdSe Quantum Dot Building Blocks" J.C. Ondry et al., ACS Nano13 (2019) 12322-12344 | doi: 10.1021/acsnano.9b03052
"Basal dislocation/precipitate interactions in Mg-Al alloys: an atomistic investigation" G. Esteban-Manzanares et al., Mod. Simul. Mater. Science Eng.27 (2019) 075003 | doi: 10.1088/1361-651X/ab2de0
"Phonon-Grain-Boundary-Interaction-Mediated Thermal Transport in Two-Dimensional Polycrystalline MoS2" C. Lin et al., ACS Appl. Mater. Interfaces11 (2019) 25547 | doi: 10.1021/acsami.9b06196
"Towards Understanding the Different Influences of Grain Boundaries on Ion Transport in Sulfide and Oxide Solid Electrolytes" J.A. Dawson et al., Chem. Mater.31 (2019) 5296 | doi: 10.1021/acs.chemmater.9b01794
"Molecular Dynamics Investigation of Dislocation Slip in Pure Metals and Alloys" A.E. Mayer and V.S. Krasnikov, Proceedings of the Second International Conference on Theoretical, Applied and Experimental Mechanics (2019) 59-64 | doi: 10.1007/978-3-030-21894-2_12
"Ab Initio Aided Strain Gradient Elasticity Theory in Prediction of Nanocomponent Fracture" M. Kotoul et al., Mechanics Mater.136 (2019) 103074 | doi: 10.1016/j.mechmat.2019.103074
"Large scale 3-dimensional atomistic simulations of screw dislocations interacting with coherent twin boundaries in Al, Cu and Ni under uniaxial and multiaxial loading conditions" M. Dupraz et al., Acta Mater.174 (2019) 16-28 | doi: 10.1016/j.actamat.2019.05.025
"Molecular dynamic study on the deformation mechanism based on strain rate, solute atomic concentration and temperature in dual-phase equiaxial nanocrystalline AgCu alloy" M. Pu et al., J. Alloys Comp.795 (2019) 241-253 | doi: 10.1016/j.jallcom.2019.04.304
"Atomistic investigation of the effects of symmetric tilt grain boundary structures on irradiation response of the α-Fe containing carbon in solution" S.M. Zamzamian et al., Comput. Mater. Science166 (2019) 82-95 | doi: 10.1016/j.commatsci.2019.04.049
"Monotonic and cyclic plastic deformation behavior of nanocrystalline gold: atomistic simulations" A. Rajput et al., J. Molec. Model.25 (2019) 153 | doi: 10.1007/s00894-019-4041-4
"Molecular Dynamics Modeling of Mechanical Properties of Nanocrystalline SiC" A.N. Kuryliuk et al., J. Nano Elec. Phys.11 (2019) 02001 | doi: 10.21272/jnep.11(2).02001
"Deformation behavior of Cu nanowire with axial stacking fault" J. Veerababu et al., Mater. Res. Express6 (2019) 075056 | doi: 10.1088/2053-1591/ab17c1
"Atomic Simulations of Grain Structures and Deformation Behaviors in Nanocrystalline CoCrFeNiMn High-Entropy Alloy" J. Hou et al., Materials12 (2019) 1010 | doi: 10.3390/ma12071010
"Heat-to-mechanical energy conversion in graphene: Manifestation of Umklapp enhancement with strain" D. Shiri and A. Isacsson, J. Appl. Phys.125 (2019) 125101 | doi: 10.1063/1.5081902
"Diamond tool wear mode, path and tip temperature distribution considering effect of varying rake angle and duncut/Redge ratio" L.N. Abdulkadir and K. Abou-El-Hossein, Surf. Topogr.: Metrol. Prop.7 (2019) 025011 | doi: 10.1088/2051-672X/ab0fb7
"Influence of an amorphous surface layer on the mechanical properties of metallic nanoparticles under compression" A.M. Goryaeva et al., Phys. Rev. Mater.3 (2019) 033606 | doi: 10.1103/PhysRevMaterials.3.033606
"Regulating the mechanical properties of nanocrystalline nickel via molybdenum segregation: an atomistic study" Q. Li et al., Nanotechnology30 (2019) 275702 | doi: 10.1088/1361-6528/ab0cce
"Mechanism of hardening and damage initiation in oxygen embrittlement of body-centred-cubic niobium" P.-J. Yang et al., Acta Mater.168 (2019) 331-342 | doi: 10.1016/j.actamat.2019.02.030
"Grain size and temperature effects on the indentation induced plastic deformations of nano polycrystalline diamond" G. He et al., Applied Surf. Science480 (2019) 349-360 | doi: 10.1016/j.apsusc.2019.02.229
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"Dislocation dynamics in aluminum containing θ’ phase: Atomistic simulation and continuum modeling" V.S. Krasnikov and A.E. Mayer, Int. J. Plast. (2019) | doi: 10.1016/j.ijplas.2019.02.010
"Deformation behavior of core-shell nanowire structures with coherent and semi-coherent interfaces" H. Ke and I. Mastorakos, J. Mater. Res.34 (2019) 1093-1102 | doi: 10.1557/jmr.2018.491
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"Dislocations Help Initiate the α-γ Phase Transformation in Iron - An Atomistic Study" J. Meiser and H.M.Urbassek, Metals9 (2019) 90 | doi: 10.3390/met9010090
"Crystal structure dependence of the breathing vibration of individual gold nanodisks induced by the ultrafast laser" Y. Gan and Z. Sun, Applied Optics58 (2019) 213-218 | doi: 10.1364/AO.58.000213
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"Tensile behavior of γ/α2 interface system in lamellar TiAl alloy via molecular dynamics" W. Li et al., Comput. Mater. Science159 (2019) 397-402 | doi: 10.1016/j.commatsci.2018.12.043
"Enhancing strength and strain hardenability via deformation twinning in fcc-based high entropy alloys reinforced with intermetallic compounds" D. Choudhuri et al., Acta Mater.165 (2019) 420-430 | doi: 10.1016/j.actamat.2018.12.010
"Observed edge radius behavior during MD nanomachining of silicon at a high uncut chip thickness" L.N. Abdulkadir and K.Abou-El-Hossein, Int. J. Adv. Man. Tech.101 (2019) 1741-1757 | doi: 10.1007/s00170-018-3001-y
"Micro-mechanism of the effect of grain size and temperature on the mechanical properties of polycrystalline TiAl" J. Ding et al., Comput. Mater. Science158 (2019) 76-87 | doi: 10.1016/j.commatsci.2018.10.019
"Atomistic investigation of hydrogen embrittlement effect for symmetric and asymmetric grain boundary structures of bcc Fe" L. Fu and H. Fang, Comput. Mater. Science158 (2019) 58-64 | doi: 10.1016/j.commatsci.2018.09.038
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"In-plane compressive behavior of graphene-coated aluminum nano-honeycombs" Y. Zhou et al., Comput. Mater. Science156 (2019) 396-403 | doi: 10.1016/j.commatsci.2018.10.011
"An atomistic investigation of the interaction of dislocations with Guinier-Preston zones in Al-Cu alloys" G. Esteban-Manzanares et al., Acta Mater.162 (2019) 189-201 | doi: 10.1016/j.actamat.2018.09.052
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2018
"Study of the mechanical properties of nanocrystalline materials by molecular dynamics simulations" A. Rida, PhD Thesis, Univ. Troyes (France)
"Size-dependent strength and plasticity in nanocrystalline metal with amorphous intergranular films" A.H. Neelav, PhD Thesis, University of Manitoba, Canada (2018) | https://mspace.lib.umanitoba.ca/handle/1993/33601
"Fluorinated solid electrolyte interphase enables highly reversible solid-state Li metal battery" X. Fan et al., Science Advances4 (2018) eaau9245 | doi: 10.1126/sciadv.aau9245
"An atomistic study on the role of grain boundary segregated carbon and nitrogen on the tensile properties of nanocrystalline ferrite" A.T. AlMotasem, Int. J. Curr. Adv. Res.7 (2018) 16051-16057 | doi: 10.24327/ijcar.2018160572947
"Synthesis, Mass Spectrometry and Atomic Structural Analysis of Au~2000(SR)~290 Nanoparticles" S. Vergara et al., J. Phys. Chem. C122 (2018) 26733-26738 | doi: 10.1016/j.commatsci.2018.10.011
"Modeling Amorphous Microporous Polymers for CO2 Capture and Separations" G. Kupgan et al., Chem. Rev.118 (2018) 5488-5538 | doi: 10.1021/acs.chemrev.7b00691
"Investigation of Si/3C-SiC interface properties using classical molecular dynamics" A. Samanta and I. Grinberg, J. Applied Phys.124 (2018) 175110 | doi: 10.1063/1.5042203
"Competing roles of interfaces and matrix grain size in the deformation and failure of polycrystalline Cu–graphene nanolayered composites under shear loading" S. Zhang et al., Phys. Chem. Chem. Phys.20 (2018) 23694-23701 | doi: 10.1039/C8CP04481C
"Stress-induced hydrogen self-trapping in tungsten" R.D. Smirnov and S. Krasheninnikov, Nuclear Fusion58 (2018) 126016 | doi: 10.1088/1741-4326/aae2c7
"Grain Boundary Plays the Key Role in Carbon Diffusion in Carbon Irons Revealed by a ReaxFF Study" K. Lu et al., J. Phys. Chem. C122 (2018) 23191-23199 | doi: 10.1021/acs.jpcc.8b07650
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"First Principles Investigation of HCl, H2, and Chlorosilane Adsorption on Cu3Si Surfaces with Applications for Polysilicon Production" S. Yadav and C.V. Singh, J. Phys. Chem. C122 (2018) 20252-20260 | doi: 10.1021/acs.jpcc.8b04460
"A Direct Observation of Ordered Structures Induced by Cu Segregation at Grain Boundaries of Al 7075 Alloys" P. Parajuli et al., Phys. Status Sol. A215 (2018) 1800240 | doi: 10.1002/pssa.201800240
"Generalized Continua Concepts in Coarse-Graining Atomistic Simulations" S. Xu et al., Book Chapter in Generalized Models and Non-classical Approaches in Complex Materials 2 (2018) 237-260 | Link to the Chapter
"Atomistic study on the super-elasticity of nanocrystalline NiTi shape memory alloy subjected to a cyclic deformation" B. Wang et al., Comput. Mater. Science152 (2018) 85-92 | doi: 10.1016/j.commatsci.2018.05.033
"Melting and solidification behavior of Cu/Al and Ti/Al bimetallic core/shell nanoparticles during additive manufacturing by molecular dynamics simulation" F. Rahmani et al., J. Nanopart. Res.20 (2018) 133 | doi: 10.1007/s11051-018-4237-z
"Atomistic and mean-field estimates of effective stiffness tensor of nanocrystalline copper" K. Kowalczyk-Gajewska and M. Maździarz, Int. J. Engin. Science129 (2018) 47-62 | doi: 10.1016/j.ijengsci.2018.04.004
"Investigation of Crystalline and Amorphous Forms of Aluminum and Its Alloys: Computational Modeling and Experiment" S. Shityakov et al., Nano13 (2018) 1850026 | doi: 10.1142/S1793292018500261
"Effect of twist boundary angle on deformation behavior of 〈100〉 FCC copper nanowires" S.K. Paul, Comput. Mater. Science150 (2018) 24-32 | doi: 10.1016/j.commatsci.2018.03.059
"Nature of creep deformation in nanocrystalline Tungsten" S. Saha and M. Motalab, Comput. Mater. Science149 (2018) 360-372 | doi: 10.1016/j.commatsci.2018.03.040
"Molecular dynamics simulations of structural and melting properties of Li2SiO3" S. Ma et al., Ceram. Int.44 (2018) 3381-3387 | doi: 10.1016/j.ceramint.2017.11.128
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2017
"Stability and kinetics of helium interstitials in boron carbide from first principles" A. Schneider et al., J. Nuc. Mater.496 (2017) 157-162 | doi: 10.1016/j.jnucmat.2017.09.020
"Screw dislocation mediated solution strengthening of substitutional α-Ti alloys - First principles investigation" P. Kwasniak and H. Garbacz, Acta Mater.141 (2017) 405-418 | doi: 10.1016/j.actamat.2017.09.028
"Atomistic Insights on the Wear/Friction Behavior of Nanocrystalline Ferrite During Nanoscratching as Revealed by Molecular Dynamics" A.T. AlMotasem et al., Tribol. Lett.65 (2017) 101 | doi: 10.1007/s11249-017-0876-y
"Study of the effects of grain size on the mechanical properties of nanocrystalline copper using molecular dynamics simulation with initial realistic samples" A. Rida et al., Philos. Mag.97 (2017) 2387-2405 | doi: 10.1080/14786435.2017.1334136
"Modeling defects and plasticity in MgSiO3 post-perovskite: Part 3 - Screw and edge [001] dislocations" A. Goryaeva et al., Phys. Chem. Minerals44 (2017) 521-533 | doi: 10.1007/s00269-017-0879-0
"Dislocation modelling in Mg2SiO4 forsterite: an atomic-scale study based on the THB1 potential" S. Mahendran et al., Modelling Simul. Mater. Sci. Eng.25 (2017) 054002 | doi: 10.1088/1361-651X/aa6efa
"Investigation on mechanical properties of polycrystalline W nanowire" S. Saha et al., Comput. Mater. Science136 (2017) 52-59 | doi: 10.1016/j.commatsci.2017.04.025
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"Mechanical properties of monocrystalline and polycrystalline monolayer black phosphorus" P. Cao et al., Nanotechnology28 (2017) 045702 | doi: 10.1088/1361-6528/28/4/045702
2016
"Advanced molecular dynamics techniques for the simulation of nano-scale mechanical and electrochemical properties" M.D. Skarlinski, PhD Thesis, University of Rochester (2016) | http://hdl.handle.net/1802/30860
"Simulation of Small Molecules Permeation Through Polymer Matrix" A. Fleury et al., J. Mol. Eng. Mater.04 (2016) 1640018 | doi: 10.1142/S2251237316400189
"Novel Cross-Slip Mechanism of Pyramidal Screw Dislocations in Magnesium" M. Itakura et al., Phys. Rev. Lett.116 (2016) 225501 | doi: 10.1103/PhysRevLett.116.225501
"Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms" M. Chen et al., J. Chem. Theory Comput.12 (2016) 2950-2963 | doi: 10.1021/acs.jctc.6b00326
"From glissile to sessile: Effect of temperature on 〈110〉 dislocations in perovskite materials" P. Hirel et al., Scripta Mater.120 (2016) 67-70 | doi: 10.1016/j.scriptamat.2016.04.001
"The electric charge and climb of edge dislocations in perovskite oxides: The case of high-pressure MgSiO3 bridgmanite" P. Hirel et al., Acta Mater.106 (2016) 313-321 | doi: 10.1016/j.actamat.2016.01.019
2015
"Continuous description of the atomic structure of grain boundaries using dislocation and generalized-disclination density fields" X.-Y. Sun et al., Int. J. Plast.77 (2015) 75-89 | doi: 10.1016/j.ijplas.2015.10.003
"Dislocations in SrTiO3: Easy To Reduce but Not so Fast for Oxygen Transport" D. Marrocchelli et al., J. Am. Chem. Soc.137 (2015) 4735-4748 | doi: 10.1021/ja513176u