Atomsk

The Swiss-army knife of atomic simulations

Citations

If you use Atomsk in your work, the citation of the following article will be greatly appreciated:


Atomsk was cited in the following published works. Many thanks to their authors!

  1. "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
  2. "Instabilities of high-speed dislocations"
    J. Verschueren et al., Phys. Rev. Lett. 121 (2018) 145502 | doi: 10.1103/PhysRevLett.121.145502
  3. "Stress-induced hydrogen self-trapping in tungsten"
    R.D. Smirnov and S. Krasheninnikov, Nuclear Fusion (2018) | doi: 10.1088/1741-4326/aae2c7
  4. "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 (2018) | doi: 10.1021/acs.jpcc.8b07650
  5. "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
  6. "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
  7. "Systematic theoretical study of [001] symmetric tilt grain boundaries in MgO from 0 to 120 GPa"
    P. Hirel et al., Phys. Chem. Miner. (2018) | doi: 10.1007/s00269-018-0985-7
  8. "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
  9. "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
  10. "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
  11. "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
  12. "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
  13. "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
  14. "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
  15. "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
  16. "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
  17. "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
  18. "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
  19. "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
  20. "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
  21. "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
  22. "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
  23. "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
  24. "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
  25. "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
  26. "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
  27. "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
  28. "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
  29. "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
  30. "Simulation of Small Molecules Permeation Through Polymer Matrix"
    A. Fleury et al., J. Mol. Eng. Mater. 04 (2016) 1640018 | doi: 10.1142/S2251237316400189
  31. "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
  32. "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
  33. "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
  34. "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
  35. "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
  36. "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