Parallel point defect identification in molecular dynamics simulations without post-processing: A compute and dump style for LAMMPS

2020 ◽  
Vol 247 ◽  
pp. 106862
Author(s):  
Karl D. Hammond
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Point Defect ◽  
Post Processing ◽  
Defect Identification ◽  
Dynamics Simulations

scholarly journals On the yielding of a point-defect-rich model crystal under shear: insights from molecular dynamics simulations

Soft Matter ◽  
2021 ◽  
Author(s):  
Gaurav Prakash Shrivastav ◽  
Gerhard Kahl
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Point Defect ◽  
Point Defects ◽  
Model Crystal ◽  
Non Linear ◽  
Linear Effects ◽  
Dynamics Simulations

In real crystals and at finite temperatures point defects are inevitable. Under shear their dynamics severely influence the mechanical properties of these crystals, giving rise to non-linear effects, such as...

scholarly journals Point defect effects on tensile strength of α−zirconium studied by molecular dynamics simulations

2019 ◽  
Vol 20 ◽  
pp. 100683
Author(s):  
Yingying Li ◽  
Hong Chen ◽  
Yuting Chen ◽  
Yuhua Wang ◽  
Liang Shao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Tensile Strength ◽  
Molecular Dynamics Simulations ◽  
Point Defect ◽  
Dynamics Simulations
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