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  1. "Understanding the strain rate sensitivity of nanocrystalline copper using molecular dynamics simulations"
    A. Rida et al., Comput. Mater. Science 172 (2020) 109294 | doi: 10.1016/j.commatsci.2019.109294
  2. "A 3D phase field dislocation dynamics model for body-centered cubic crystals"
    X. Peng et al., Comput. Mater. Science 171 (2020) 109217 | doi: 10.1016/j.commatsci.2019.109217
  3. "Plastic deformation mechanisms of tension-compression asymmetry of nano-polycrystalline TiAl: Twin boundary spacing and temperature effect"
    Y. Tian et al., Comput. Mater. Science 171 (2020) 109218 | doi: 10.1016/j.commatsci.2019.109218
  4. 2019
  5. "Spectrum of grain boundary segregation energies in a polycrystal"
    M. Wagih and C.A. Schuh, Acta Mater. 181 (2019) 228-237 | doi: 10.1016/j.actamat.2019.09.034
  6. "Molecular dynamics simulation of structural changes in single crystalline silicon nitride nanomembrane"
    A.K. Shargh and N. Abdolrahim, Ceram. Int. 45 (2019) 23070-23077 | doi: 10.1016/j.ceramint.2019.07.355
  7. "Fast Oxygen Transport in Bottle-like Channels for Y-doped BaZrO3: A Reactive Molecular Dynamics Investigation"
    X. Li et al., J. Phys Chem. C (accepted) | doi: 10.1021/acs.jpcc.9b07885
  8. "Atomistic Study of the Role of Defects on α → ε Phase Transformations in Iron under Hydrostatic Compression"
    H.-T. Luu et al., Metals 9 (2019) 10 | doi: 10.3390/met9101040
  9. "Deformation of lamellar FCC-B2 nanostructures containing Kurdjumov-Sachs interfaces: Relation between interfacial structure and plasticity"
    D. Choudhuri et al., Int. J. Plast. (accepted) | doi: 10.1016/j.ijplas.2019.09.014
  10. "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
  11. "Interaction of dislocation with GP zones or θ″ phase precipitates in aluminum: atomistic simulations and dislocation dynamics"
    V.S. Krasnikov et al., Int. J. Plast. (accepted) | doi: 10.1016/j.ijplas.2019.09.008
  12. "Plasticity without dislocations in a polycrystalline intermetallic"
    H. Luo et al., Nature Comm. 10 (2019) 3587 | doi: 10.1038/s41467-019-11505-1
  13. "Insights into the mechanical properties and fracture mechanism of Cadmium Telluride nanowire"
    A.M. Munshi et al., Mater. Res. Express 6 (2019) 105083 | doi: 10.1088/2053-1591/ab3ba1
  14. "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
  15. "Nucleation and growth of helium bubble at (110) twist grain boundaries in tungsten studied by molecular dynamics"
    F.-B. Li et al., Chinese Phys. B 28 (2019) 085203 | doi: 10.1088/1674-1056/28/8/085203
  16. "AADIS: An atomistic analyzer for dislocation character and distribution"
    B.N. Yao and R.F. Zhang, Comput. Phys. Comm. (accepted) | doi: 10.1016/j.cpc.2019.07.020
  17. "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. Science 144 (2019) 103134 | doi: 10.1016/j.ijengsci.2019.103134
  18. "Study on Diamond Cutting of Ion Implanted Tungsten Carbide With and Without Ultrasonic Vibration"
    J. Wang et al., Nanofact. Metrology 2 (2019) 177-185 | doi: 10.1007/s41871-019-00042-6
  19. "Shift of Creep Mechanism in Nanocrystalline NiAl Alloy"
    Z. Sun et al., Materials 12 (2019) 2508 | doi: 10.3390/ma12162508
  20. "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
  21. "Strengthening of Al-Cu alloys by Guinier-Preston zones: Predictions from atomistic simulations"
    G. Esteban-Manzanares et al., J. Mechanics Phys. Solids 132 (2019) 103675 | doi: 10.1016/j.jmps.2019.07.018
  22. "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
  23. "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 Nano (accepted) | doi: 10.1021/acsnano.9b03052
  24. "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
  25. "Phonon-Grain-Boundary-Interaction-Mediated Thermal Transport in Two-Dimensional Polycrystalline MoS2"
    C. Lin et al., ACS Appl. Mater. Interfaces 11 (2019) 25547 | doi: 10.1021/acsami.9b06196
  26. "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
  27. "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
  28. "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
  29. "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
  30. "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
  31. "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. Science 166 (2019) 82-95 | doi: 10.1016/j.commatsci.2019.04.049
  32. "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
  33. "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
  34. "Deformation behavior of Cu nanowire with axial stacking fault"
    J. Veerababu et al., Mater. Res. Express 6 (2019) 075056 | doi: 10.1088/2053-1591/ab17c1
  35. "Atomic Simulations of Grain Structures and Deformation Behaviors in Nanocrystalline CoCrFeNiMn High-Entropy Alloy"
    J. Hou et al., Materials 12 (2019) 1010 | doi: 10.3390/ma12071010
  36. "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
  37. "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
  38. "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
  39. "Regulating the mechanical properties of nanocrystalline nickel via molybdenum segregation: an atomistic study"
    Q. Li et al., Nanotechnology 30 (2019) 275702 | doi: 10.1088/1361-6528/ab0cce
  40. "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
  41. "Nanopores in nanocrystalline gold"
    J. Liu et al., Materialia 5 (2019) 100195 | doi: 10.1016/j.mtla.2018.100195
  42. "Grain size and temperature effects on the indentation induced plastic deformations of nano polycrystalline diamond"
    G. He et al., Applied Surf. Science 480 (2019) 349-360 | doi: 10.1016/j.apsusc.2019.02.229
  43. "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
  44. "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
  45. "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
  46. "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
  47. "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
  48. "Dislocations Help Initiate the α-γ Phase Transformation in Iron - An Atomistic Study"
    J. Meiser and H.M.Urbassek, Metals 9 (2019) 90 | doi: 10.3390/met9010090
  49. "Melting of nanocrystalline gold"
    J. Liu et al., J. Phys. Chem. C 123 (2019) 907-914 | doi: 10.1021/acs.jpcc.8b10149
  50. "Crystal structure dependence of the breathing vibration of individual gold nanodisks induced by the ultrafast laser"
    Y. Gan and Z. Sun, Applied Optics 58 (2019) 213-218 | doi: 10.1364/AO.58.000213
  51. "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. Science 475 (2019) 124-134 | doi: 10.1016/j.apsusc.2018.12.253
  52. "Tensile behavior of γ/α2 interface system in lamellar TiAl alloy via molecular dynamics"
    W. Li et al., Comput. Mater. Science 159 (2019) 397-402 | doi: 10.1016/j.commatsci.2018.12.043
  53. "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
  54. "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
  55. "Micro-mechanism of the effect of grain size and temperature on the mechanical properties of polycrystalline TiAl"
    J. Ding et al., Comput. Mater. Science 158 (2019) 76-87 | doi: 10.1016/j.commatsci.2018.10.019
  56. "Atomistic investigation of hydrogen embrittlement effect for symmetric and asymmetric grain boundary structures of bcc Fe"
    L. Fu and H. Fang, Comput. Mater. Science 158 (2019) 58-64 | doi: 10.1016/j.commatsci.2018.09.038
  57. "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. Sciences 150 (2019) 625-636 | doi: 10.1016/j.ijmecsci.2018.10.058
  58. "In-plane compressive behavior of graphene-coated aluminum nano-honeycombs"
    Y. Zhou et al., Comput. Mater. Science 156 (2019) 396-403 | doi: 10.1016/j.commatsci.2018.10.011
  59. "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
  60. "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
  61. "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
  62. 2018
  63. "Size-dependent strength and plasticity in nanocrystalline metal with amorphous intergranular films"
    A.H. Neelav, PhD Thesis, University of Manitoba, Canada (2018) |
  64. "Fluorinated solid electrolyte interphase enables highly reversible solid-state Li metal battery"
    X. Fan et al., Science Advances 4 (2018) eaau9245 | doi: 10.1126/sciadv.aau9245
  65. "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
  66. "Synthesis, Mass Spectrometry and Atomic Structural Analysis of Au~2000(SR)~290 Nanoparticles"
    S. Vergara et al., J. Phys. Chem. C 122 (2018) 26733-26738 | doi: 10.1016/j.commatsci.2018.10.011
  67. "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
  68. "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
  69. "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
  70. "Instabilities of high-speed dislocations"
    J. Verschueren et al., Phys. Rev. Lett. 121 (2018) 145502 | doi: 10.1103/PhysRevLett.121.145502
  71. "Stress-induced hydrogen self-trapping in tungsten"
    R.D. Smirnov and S. Krasheninnikov, Nuclear Fusion 58 (2018) 126016 | doi: 10.1088/1741-4326/aae2c7
  72. "Grain Boundary Plays the Key Role in Carbon Diffusion in Carbon Irons Revealed by a ReaxFF Study"
    K. Lu et al., J. Phys. Chem. C 122 (2018) 23191-23199 | doi: 10.1021/acs.jpcc.8b07650
  73. "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
  74. "Ag-Se phase diagram calculation associating molecular dynamics simulation"
    V.B. Rajkumar and S. Chen, Calphad 63 (2018) 51-60 | doi: 10.1016/j.calphad.2018.08.004
  75. "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. C 122 (2018) 20252-20260 | doi: 10.1021/acs.jpcc.8b04460
  76. "A Direct Observation of Ordered Structures Induced by Cu Segregation at Grain Boundaries of Al 7075 Alloys"
    P. Parajuli et al., Phys. Status Sol. A 215 (2018) 1800240 | doi: 10.1002/pssa.201800240
  77. "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
  78. "Atomistic study on the super-elasticity of nanocrystalline NiTi shape memory alloy subjected to a cyclic deformation"
    B. Wang et al., Comput. Mater. Science 152 (2018) 85-92 | doi: 10.1016/j.commatsci.2018.05.033
  79. "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
  80. "Atomistic and mean-field estimates of effective stiffness tensor of nanocrystalline copper"
    K. Kowalczyk-Gajewska and M. Maździarz, Int. J. Engin. Science 129 (2018) 47-62 | doi: 10.1016/j.ijengsci.2018.04.004
  81. "Investigation of Crystalline and Amorphous Forms of Aluminum and Its Alloys: Computational Modeling and Experiment"
    S. Shityakov et al., Nano 13 (2018) 1850026 | doi: 10.1142/S1793292018500261
  82. "Effect of twist boundary angle on deformation behavior of <100> FCC copper nanowires"
    S.K. Paul, Comput. Mater. Science 150 (2018) 24-32 | doi: 10.1016/j.commatsci.2018.03.059
  83. "Nature of creep deformation in nanocrystalline Tungsten"
    S. Saha and M. Motalab, Comput. Mater. Science 149 (2018) 360-372 | doi: 10.1016/j.commatsci.2018.03.040
  84. "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
  85. "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
  86. "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
  87. 2017
  88. "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
  89. "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
  90. "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
  91. "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
  92. "Modeling defects and plasticity in MgSiO3 post-perovskite: Part 3 - Screw and edge [001] dislocations"
    A. Goryaeva et al., Phys. Chem. Minerals 44 (2017) 521-533 | doi: 10.1007/s00269-017-0879-0
  93. "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
  94. "Investigation on mechanical properties of polycrystalline W nanowire"
    S. Saha et al., Comput. Mater. Science 136 (2017) 52-59 | doi: 10.1016/j.commatsci.2017.04.025
  95. "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
  96. "Mechanical properties of monocrystalline and polycrystalline monolayer black phosphorus"
    P. Cao et al., Nanotechnology 28 (2017) 045702 | doi: 10.1088/1361-6528/28/4/045702
  97. 2016
  98. "Advanced molecular dynamics techniques for the simulation of nano-scale mechanical and electrochemical properties"
    M.D. Skarlinski, PhD Thesis, University of Rochester (2016) |
  99. "Simulation of Small Molecules Permeation Through Polymer Matrix"
    A. Fleury et al., J. Mol. Eng. Mater. 04 (2016) 1640018 | doi: 10.1142/S2251237316400189
  100. "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
  101. "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
  102. "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
  103. "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
  104. 2015
  105. "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
  106. "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