ICONE Competition - ICONE28-POWER2020-16162: Point Defects Effects on Tensile Strength of Bcc-Fe Studied by Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Rajinder Khurmi
Keyword(s):  
Molecular Dynamics ◽  
Tensile Strength ◽  
Molecular Dynamics Simulations ◽  
Point Defects ◽  
Dynamics Simulations

scholarly journals Tight-Binding Molecular Dynamics Simulations on Point Defects Diffusion and Interactions in Crystalline Silicon

1995 ◽  
Vol 396 ◽  
Author(s):  
M. tang ◽  
L. colombo ◽  
T. Diaz De La Rubia
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Point Defects ◽  
Crystalline Silicon ◽  
Tight Binding ◽  
Diffusion Path ◽  
Binding Energies ◽  
Defect Clusters ◽  
Dynamics Simulations

AbstractTight-binding molecular dynamics (TBMD) simulations are performed (i) to evaluate the formation and binding energies of point defects and defect clusters, (ii) to compute the diffusivity of self-interstitial and vacancy in crystalline silicon, and (iii) to characterize the diffusion path and mechanism at the atomistic level. In addition, the interaction between individual defects and their clustering is investigated.

Calculations of uniaxial tensile strength of Al–Cu–Ni based metallic glasses using molecular dynamics simulations

2021 ◽  
Vol 602 ◽  
pp. 412566
Author(s):  
Aamir Shahzad ◽  
Muhammad Kashif ◽  
Tariq Munir ◽  
Meher-Un-Nisa Martib ◽  
Atia Perveen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Tensile Strength ◽  
Molecular Dynamics Simulations ◽  
Metallic Glasses ◽  
Uniaxial Tensile ◽  
Uniaxial Tensile Strength ◽  
Dynamics Simulations

Molecular dynamics simulations of point defects in plutonium grain boundaries

2012 ◽  
Vol 21 (2) ◽  
pp. 026103 ◽  
Author(s):  
Bing-Yun Ao ◽  
Ji-Xing Xia ◽  
Pi-Heng Chen ◽  
Wang-Yu Hu ◽  
Xiao-Lin Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Grain Boundaries ◽  
Point Defects ◽  
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 Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 873 ◽  
Author(s):  
Petr Šesták ◽  
Martin Friák ◽  
David Holec ◽  
Monika Všianská ◽  
Mojmír Šob
Keyword(s):  
Molecular Dynamics ◽  
Tensile Strength ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Mechanical Stability ◽  
Tensile Tests ◽  
Lateral Stress ◽  
Dynamics Simulations ◽  
Atomistic Study ◽  
Eam Potential

We present an ab initio and atomistic study of the stress-strain response and elastic stability of the ordered Fe 3 Al compound with the D0 3 structure and a disordered Fe-Al solid solution with 18.75 at.% Al as well as of a nanocomposite consisting of an equal molar amount of both phases under uniaxial loading along the [001] direction. The tensile tests were performed under complex conditions including the effect of the lateral stress on the tensile strength and temperature effect. By comparing the behavior of individual phases with that of the nanocomposite we find that the disordered Fe-Al phase represents the weakest point of the studied nanocomposite in terms of tensile loading. The cleavage plane of the whole nanocomposite is identical to that identified when loading is applied solely to the disordered Fe-Al phase. It also turns out that the mechanical stability is strongly affected by softening of elastic constants C ′ and/or C 66 and by corresponding elastic instabilities. Interestingly, we found that uniaxial straining of the ordered Fe 3 Al with the D0 3 structure leads almost to hydrostatic loading. Furthermore, increasing lateral stress linearly increases the tensile strength. This was also confirmed by molecular dynamics simulations employing Embedded Atom Method (EAM) potential. The molecular dynamics simulations also revealed that the thermal vibrations significantly decrease the tensile strength.

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