Si utiliza Atomsk en su trabajo, la cita del siguiente artículo será muy apreciada:
"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 fue citado en los siguientes trabajos publicados. ¡Muchas gracias a sus autores!
2025
"Strong and thermally stable nanocrystalline Cu–Al alloy via Al segregation" K. Zhou et al., Int. J. Extrem. Manuf.7 (2025) 025101 | doi: 10.1088/2631-7990/ad9367
"Effect of hydrogen on low-cycle fatigue properties and the mechanism of hysteresis energy method lifetime prediction of X80 pipeline steel" G. Yang et al., Corrosion Science243 (2025) 112599 | doi: 10.1016/j.corsci.2024.112599
"Formation mechanism of multiple spallation and its penetration induced by shear localization in NiTi alloy under implosion loading" X. Wu et al., Matter Radiat. Extremes10 (2025) 017802 | doi: 10.1063/5.0235705
"Mechanical response of carbon ion implanted ferrite via atomic simulations" J. Zhu et al., Int. J. Mech. Sciences285 (2025) 109837 | doi: 10.1016/j.ijmecsci.2024.109837
"Multi-scale hydrogen embrittlement prediction model of low alloy steel based on multi-dimensional defect reconstruction" L. Li et al., Eng. Fracture Mech.313 (2025) 110644 | doi: 10.1016/j.engfracmech.2024.110644
"Effect of grain size gradient on the mechanical behavior of gradient nanograined pure iron: an atomic study" H. Yang et al., Modelling Simul. Mater. Sci. Eng.33 (2025) 015003 | doi: 10.1088/1361-651X/ad90f8
"Grain boundary segregation spectrum in basal-textured Mg alloys: From solute decoration to structural transition" A. Ganguly et al., Acta Mater. (accepted) 120556 | doi: 10.1016/j.actamat.2024.120556
"A novel cobweb-like sub-grain structured Al-Cu-Mg alloy with high strength-plasticity synergy" Y. Song et al., Int. J. Plast.184 (2025) 104178 | doi: 10.1016/j.ijplas.2024.104178
"Elastic-phonon softening mediated ferroelectric properties in AlScN: A first-principles study" J. Rudresh et al., Comput. Mater. Science246 (2025) 113478 | doi: 10.1016/j.commatsci.2024.113478
"Enhanced reliability of Cu-Sn bonding through the microstructure evolution of nanotwinned copper" X. Jin et al., Acta Mater.283 (2025) 120524 | doi: 10.1016/j.actamat.2024.120524
"Machine learning assisted crystallographic reconstruction from atom probe tomographic images" J.-M. Pu et al., J. Phys. Condens. Matt.37 (2025) 035901 | doi: 10.1088/1361-648X/ad81a2
"Standard deviation in maximum restoring force controls the intrinsic strength of face-centered cubic multi-principal element alloys" F. Shuang et al., Acta Mater.282 (2025) 120508 | doi: 10.1016/j.actamat.2024.120508
"Effects of heating rate and sintering temperature on the tensile properties of sintered γ-Ti/Al nanoparticle chains" H. Zhang et al., J. Phys. D: Appl. Phys.58 (2025) 035309 | doi: 10.1088/1361-6463/ad8892
"Mechanical and electrochemical characterization of CuAlNi alloys" J.-Y. Chen et al., Curr. Appl. Phys.69 (2025) 8-20 | doi: 10.1016/j.cap.2024.10.008
"Nonequilibrium electronic properties and stability consequences in metallic crystalline binary alloys under ultrafast laser excitation" D. Iabbaden et al., J. Alloys Comp.1010 (2025) 177175 | doi: 10.1016/j.jallcom.2024.177175
"A new mechanism for nucleation of {1122}⟨1123⟩ twinning via interaction of {1121}⟨1126⟩ twin variants in hexagonal close-packed metals" Y. Wang et al., Acta Mater.282 (2025) 120480 | doi: 10.1016/j.actamat.2024.120480
"{2021} Twinning in hexagonal close-packed Re nanocrystals mediated by {1011}|{1010} interfacial facets" Y. Chen et al., Acta Mater.282 (2025) 120445 | doi: 10.1016/j.actamat.2024.120445
"Atomistic study of selenium doping effects on the mechanical properties of zinc-blende and wurtzite CdTe nanowires" Md.N. Azad et al., Comput. Mater. Science246 (2025) 113410 | doi: 10.1016/j.commatsci.2024.113410
"Insight into the mechanism of H2O promoted CaCO3 decomposition in CO2 atmosphere" C. Li and X. Guo, Sep. Purif. Technol.357 (2025) 130067 | doi: 10.1016/j.seppur.2024.130067
"On the capabilities of k-ART over MD for the study of the kinetics of small point defect clusters in α-Fe" N. Kvashin et al., J. Nucl. Mater.603 (2025) 155444 | doi: 10.1016/j.jnucmat.2024.155444
"Interplay between magnetism and short-range order in bcc Fe-V alloys" A.V. Verkhovykh et al., Comput. Mater. Science246 (2025) 113402 | doi: 10.1016/j.commatsci.2024.113402
"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
"Revealing the intergranular corrosion mechanism of AA5083 alloys through experiments and atomic-scale computation" C. Yao et al., J. Mater. Science Tech.216 (2025) 285-299 | doi: 10.1016/j.jmst.2024.06.055
2024
"Microstructure evolution from homogeneous as-cast state to annealed heterogeneous structure and mechanical properties of Al-Zn-Mg-Cu alloys with trace TiB2 particles" D. Li et al., Mater. Design247 (2024) 113452 | doi: 10.1016/j.matdes.2024.113452
"Molecular dynamics simulation for temperature assisted machining of a polycrystalline γ-TiAl alloy" Z. Ren et al., J. Manufac. Processes132 (2024) 615-628 | doi: 10.1016/j.jmapro.2024.11.016
"A machine learning potential for simulation the dislocation behavior of magnesium" J. Kan et al., J. Magn. Alloys (accepted) | doi: 10.1016/j.jma.2024.11.009
"Interactions between basal ⟨a⟩ dislocation and {1122} twin boundary in HCP metal: A molecular dynamics study" S.-L. Hu et al., Mater. Today Commun.41 (2024) 110193 | doi: 10.1016/j.mtcomm.2024.110193
"Ultrafast Symmetry Control in Photoexcited Quantum Dots" B. Guzelturk et al., Adv. Mater. (accepted) 2414196 | doi: 10.1002/adma.202414196
"General-purpose machine-learned potential for 16 elemental metals and their alloys" K. Song et al., Nature Commun.15 (2024) 10208 | doi: 10.1038/s41467-024-54554-x
"Molecular dynamics-based study of the effects of grain size and temperature on the nanoscratching groove characteristics of grating polycrystalline layered Al films" J. Liu et al., Phys. Scr.99 (2024) 125412 | doi: 10.1088/1402-4896/ad91f8
"Material deformation mechanism of polycrystalline tin in nanometric cutting" Z. Xue et al., J. Manufac. Processes132 (2024) 735-743 | doi: 10.1016/j.jmapro.2024.11.021
"Shock compression behavior and dynamic strength properties of preheated tantalum: Role of crystal anisotropy" A. Singla et al., Phys. Rev. B110 (2024) 184111 | doi: 10.1103/PhysRevB.110.184111
"Deformation mechanism of MWCNT/Ni composites under shear deformation: a molecular dynamics study" J. Zuo et al., Mater. Res. Express11 (2024) 116518 | doi: 10.1088/2053-1591/ad8ffa
"k-Means Clustering in Fingerprint-Based Configuration Selection for Fitting Interatomic Potentials" M. Lebeda et al., J. Chem. Theory Comput. (accepted) | doi: 10.1021/acs.jctc.4c01225
"Comparative study of irradiation resistance for multicomponent concentrated HfNbTiZr and dilute V-4Cr-4Ti alloys irradiated with He ions" I.V. Safronov et al., Materialia38 (2024) 102293 | doi: 10.1016/j.mtla.2024.102293
"Machine learning interatomic potential with DFT accuracy for general grain boundaries in α-Fe" K. Ito et al., npj Comput. Mater.10 (2024) 255 | doi: 10.1038/s41524-024-01451-y
"ArcaNN: automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials" R. David et al., Digital Discovery (accepted) | doi: 10.1039/D4DD00209A
"Edge dislocations, alloy composition, and grain boundaries effects on the mechanical properties in NiCo binary alloy" Md. N. Mahamud Nobin et al., Scientific Reports14 (2024) 27790 | doi: 10.1038/s41598-024-65437-y
"Molecular Dynamics Study on the Interactions of 1/2[110] Edge Dislocations with Voids and Ni3Al Precipitates in FCC Ni" W. Cui et al., Acta Mech. Sol. Sin. (accepted) | doi: 10.1007/s10338-024-00531-2
"Modeling martensitic transformation temperatures in Zirconia–Ceria solid solutions using machine learning interatomic potentials" O.T. Rettenmaier et al., Modelling Simul. Mater. Sci. Eng.32 (2024) 085023 | doi: 10.1088/1361-651X/ad801e
"Hierarchically Structured Ceramic Coatings Based on Zirconia and Magnesium Oxide with High Toughness" W. Qian et al., Adv. Func. Mater. (accepted) 2418312 | doi: 10.1002/adfm.202418312
"Tailoring strength and ductility in dual-phase high-entropy alloys: Insights from deep learning molecular dynamics simulation on FCC/BCC thickness ratios" S.-P. Ju et al., J. Mater. Res. Tech.33 (2024) 6810-6819 | doi: 10.1016/j.jmrt.2024.11.067
"The Effects of Edge Dislocations on The Corrosion Behavior of Pure Iron in Liquid Lead-Bismuth Eutectic: A Molecular Dynamics Study" L. Chen et al., Annals Nucl. Energy206 (2024) 110644 | doi: 10.1016/j.anucene.2024.110644
"Effect of grain size on tensile deformation behavior of nano-polycrystalline Al and Al–Mg alloys with grain boundary segregation of Mg" J. Chen et al., J. Mater. Research Tech.33 (2024) 6328-6339 | doi: 10.1016/j.jmrt.2024.11.030
"Effect of amorphous layer parameters on tensile behavior of amorphous/crystalline CuZr/Cu composites" D.-Q. Doan et al., Mater. Today Commun.41 (2024) 110887 | doi: 10.1016/j.mtcomm.2024.110887
"Understanding Stacking Fault Tetrahedron Formation in FCC Stainless Steel: A Fusion of Transmission Electron Microscopy, Molecular Dynamics, and Machine Learning" P.-D. Lin et al., Int. J. Plast.183 (2024) 104157 | doi: 10.1016/j.ijplas.2024.104157
"Origin of the yield stress anomaly in L12 intermetallics unveiled with physically informed machine-learning potentials" X. Xu et al., Acta Mater.281 (2024) 120423 | doi: 10.1016/j.actamat.2024.120423
"Bayesian optimization of 7-component (AlVCrFeCoNiMo) single crystal alloy's compositional space to optimize elasto-plastic properties from molecular dynamics simulations" D. Kurunczi-Papp and L. Laurson, Modelling Simul. Mater. Sci. Eng.32 (2024) 085013 | doi: 10.1088/1361-651X/ad89b3
"Exploring multi-scale damage mechanisms in 8Cr4Mo4V alloy by molecular dynamics simulations and experiments" T. Ma et al., Mater. Today Commun.41 (2024) 110862 | doi: 10.1016/j.mtcomm.2024.110862
"The tensile behaviors of Ag-Cu alloys with different Cu contents: molecular dynamics simulations study" Z. Zhang et al., Mater. Today Commun.41 (2024) 110881 | doi: 10.1016/j.mtcomm.2024.110881
"Effect of Process Parameters on the Agglomeration Behavior and Tensile Response of Graphene Reinforced Magnesium Matrix Composites Based on Molecular Dynamics Model" C. Zhao et al., Comput. Model. Engin. Sciences141 (2024) 2453-2469 | doi: 10.32604/cmes.2024.052723
"High-entropy carbide (Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)C mechanical properties prediction with the use of machine learning potential" N.S. Pikalova et al., Doklady Rossijskoj akademii nauk.514 (2024) 65-71 | doi: 10.31857/S2686953524010073
"A highly transferable and efficient machine learning interatomic potentials study of α-Fe–C binary system" F.-S. Meng et al., Acta Mater.281 (2024) 120408 | doi: 10.1016/j.actamat.2024.120408
"A molecular dynamics investigation of nano-twins and nano-precipitates effects in CoCrFeNi-based high-entropy alloys" W.H. Gao et al., Phys. Scr.99 (2024) 115407 | doi: 10.1088/1402-4896/ad8487
"Grain boundary segregation prediction with a dual-solute model" Z. Zhang and C. Deng, Phys. Rev. Mater.8 (2024) 103605 | doi: 10.1103/PhysRevMaterials.8.103605
"Effect of surface morphology on the deformation mechanism of Cu nanocrystal under cyclic loading at different temperatures: molecular dynamics simulations" R. Su et al., Mater. Today Commun.41 (2024) 110686 | doi: 10.1016/j.mtcomm.2024.110686
"Influence of TiC particle size on microstructural evolution and fracture mechanism of TiC/Al-Cu composites" D. Zhao et al., J. Alloys Comp.1008 (2024) 176763 | doi: 10.1016/j.jallcom.2024.176763
"Atomistic Simulation of the Effect of Twins on the Indentation Behavior of BCC-Fe" J. Ren et al., J. of Mater. Engin. Perform. (accepted) | doi: 10.1007/s11665-024-10208-z
"Research on Nanocutting Mechanism of Polycrystalline γ-TiAl Alloy at Different Temperatures" P. Zhang et al., Vacuum230 (2024) 113734 | doi: 10.1016/j.vacuum.2024.113734
"Atomistic Simulation of Self-Diffusion in Nickel Grain Boundaries" M.G. Urazaliev et al., Bull. Russ. Acad. Sci. Phys.88 (2024) 1368-1375 | doi: 10.1134/S1062873824707566
"Gradient structured Al alloy with a synergistic improvement of strength-ductility obtained by friction stir processing" W. Qiang et al., Mater. Science Engin. A916 (2024) 147376 | doi: 10.1016/j.msea.2024.147376
"Mechanical characterization of nanocrystalline Cu-Ag alloys subjected to shear deformation" N. Amigo, Molec. Simul.50 (2024) 1411-1419 | doi: 10.1080/08927022.2024.2409197
"Dependence of mechanical and surface properties on crystallographic orientation, twin boundaries, and temperature in CoCrFeMn0.3Ni high-entropy alloys" L. Wang et al., Mater. Today Commun.41 (2024) 110517 | doi: 10.1016/j.mtcomm.2024.110517
"Nanostructure and Dislocation Interactions in Refractory Complex Concentrated Alloy: From Chemical Short-Range Order to Nanoscale B2 Precipitates" Y. Yao et al., Acta Mater.281 (2024) 120457 | doi: 10.1016/j.actamat.2024.120457
"Enhanced Mechanical Properties of Ni3Al Composites Reinforced with Single-Walled and Multi-Walled Carbon Nanotubes: An Atomistic Modeling Study" U.I. Yankovskaya et al., J. Micromech. Molec. Phys.9 (2024) 99-105 | doi: 10.1142/S2424913024500139
"A study on the role of construction methods of an edge dislocation on final arrangements of atoms via MD simulations" A. Pourattar et al., J. Mater. Res. (accepted) | doi: 10.1557/s43578-024-01451-0
"Identifying Rare Events in Quantum Molecular Dynamics of Nanomaterials with Outlier Detection Indices" B. Wang et al., J. Phys. Chem. Lett.15 (2024) 10384-10391 | doi: 10.1021/acs.jpclett.4c02586
"Nanostructure and Dislocation Interactions in Refractory Complex Concentrated Alloy: From Chemical Short-Range Order to Nanoscale B2 Precipitates" Y. Yao et al., Acta Mater.281 (2024) 120457 | doi: 10.1016/j.actamat.2024.120457
"Structure effect of ENPs on mechanical properties of amorphous CuCo alloys" J. Wang et al., J. Appl. Phys.136 (2024) 145103 | doi: 10.1063/5.0227317
"The effect of V element segregation on the mechanical properties of TC4 titanium alloy welded joint in heat treatment process" R. Su et al., J. Mater. Science59 (2024) 18712-18733 | doi: 10.1007/s10853-024-10278-3
"Influence of grain boundary segregation on the deformation behavior of nanocrystalline Ni50Co50 solid solution alloys investigated by molecular dynamics simulations" R. Liu et al., J. Mater. Res. Tech.33 (2024) 3029-3044 | doi: 10.1016/j.jmrt.2024.10.036
"A “bond-focused” local atomic environment representation for a high throughput solute interaction spectrum analysis" T.P. Matson et al., Acta Mater.278 (2024) 120275 | doi: 10.1016/j.actamat.2024.120275
"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.203 (2024) 104219 | 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., Nanoscale16 (2024) 21189-21215 | 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 Corrosion59 (2024) 18246-18262 | 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.36 (2024) 22335-22346 | 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.281 (2024) 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
"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.34 (2024) 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
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2023
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"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
"Stabilizing single atoms and a lower oxidation state of Cu by a ½[110]{100} edge dislocation in Cu-CeO2" L. Sun and B. Yildiz, Phys. Rev. Mater.3 (2019) 025801 | doi: 10.1103/PhysRevMaterials.3.025801
"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
"First-principles study on solute-basal dislocation interaction in Mg alloys" C. Fang et al., J. Alloys Comp.785 (2019) 911-917 | doi: 10.1016/j.jallcom.2019.01.262
"A general method to construct dislocations in atomistic simulations" J.-Y. Zhang and W.-Z. Zhang, Modelling Simul. Mater. Science Engin.27 (2019) 035008 | doi: 10.1088/1361-651X/ab021a
"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
"Molecular adsorption and surface formation reactions of HCl, H2 and chlorosilanes on Si(100)-c(4×2) with applications for high purity silicon production" S. Yadav and C.V. Singh, Applied Surf. Science475 (2019) 124-134 | doi: 10.1016/j.apsusc.2018.12.253
"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
"Diffusion mechanism of tools and simulation in nanoscale cutting the Ni-Fe-Cr series of Nickel-based superalloy" Z. Hao et al., Int. J. Mech. Sciences150 (2019) 625-636 | doi: 10.1016/j.ijmecsci.2018.10.058
"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
"Best practices for foundations in molecular simulations" E. Braum et al., Living J. Comp. Mol. Sci.1 (2019) 5957 | doi: 10.33011/livecoms.1.1.5957
"Systematic theoretical study of [001] symmetric tilt grain boundaries in MgO from 0 to 120 GPa" P. Hirel et al., Phys. Chem. Miner.46 (2019) 37-49 | doi: 10.1007/s00269-018-0985-7
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
"Influence of dislocations, twins, and stacking faults on the fracture behavior of nanocrystalline Ni nanowire under constant bending load: a molecular dynamics study" K.V. Reddy and S. Pal, J. Mol. Model.24 (2018) 277 | doi: 10.1007/s00894-018-3813-6
"Ag-Se phase diagram calculation associating molecular dynamics simulation" V.B. Rajkumar and S. Chen, Calphad63 (2018) 51-60 | doi: 10.1016/j.calphad.2018.08.004
"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
"Influence of local stresses on motion of edge dislocation in aluminum" V.S. Krasnikov and A.E. Mayer, Int. J. Plast.101 (2018) 170-187 | doi: 10.1016/j.ijplas.2017.11.002
"AACSD: An atomistic analyzer for crystal structure and defects" Z.R. Liu and R.F. Zhang, Comput. Phys. Comm.222 (2018) 229-239 | doi: 10.1016/j.cpc.2017.07.026
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
"Grain size Dependency, Plasticity and Dynamic Property Evaluation for Nano-crystalline BCC-Fe using Molecular Dynamic Simulations" P. Dungriyal et al., Procedia Eng.173 (2017) 1975-1982 | doi: 10.1016/j.proeng.2017.02.458
"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