scholarly journals Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy

2013 ◽  
Vol 45 (1) ◽  
pp. 196-200 ◽  
Author(s):  
Michael Widom ◽  
W. P. Huhn ◽  
S. Maiti ◽  
W. Steurer
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Refractory Metal ◽  
Dynamics Simulation ◽  
High Entropy Alloy ◽  
Hybrid Monte Carlo ◽  
High Entropy

scholarly journals Chemo-mechanical coupling in kerogen gas adsorption/desorption

2018 ◽  
Vol 20 (18) ◽  
pp. 12390-12395 ◽  
Author(s):  
Tuan Anh Ho ◽  
Yifeng Wang ◽  
Louise J. Criscenti
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Gas Adsorption ◽  
Dynamics Simulation ◽  
Hybrid Monte Carlo ◽  
Mechanical Coupling ◽  
Adsorption Desorption

Strong chemo-mechanical coupling in kerogen gas adsorption from a hybrid Monte Carlo/molecular dynamics simulation study.

scholarly journals Molecular dynamics simulation of Al–Co–Cr–Cu–Fe–Ni high entropy alloy thin film growth

2016 ◽  
Vol 68 ◽  
pp. 78-86 ◽  
Author(s):  
Lu Xie ◽  
Pascal Brault ◽  
Anne-Lise Thomann ◽  
Xiao Yang ◽  
Yong Zhang ◽  
...  
Keyword(s):  
Thin Film ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Film Growth ◽  
Thin Film Growth ◽  
Dynamics Simulation ◽  
High Entropy Alloy ◽  
Alloy Thin Film ◽  
High Entropy

scholarly journals Molecular dynamics simulation of the solidification of AlCoCuFeNi high–entropy alloy nanowire

2019 ◽  
Vol 27 (2) ◽  
pp. 61-64
Author(s):  
O. I. Kushnerov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
High Entropy Alloy ◽  
Solidification Behavior ◽  
Common Neighbor ◽  
High Entropy ◽  
Embedded Atom ◽  
Rate Of Cooling ◽  
Atom Potential

Molecular dynamics simulation of the solidification behavior of AlCoCuFeNi nanowire was carried out basing on the embedded atom potential with different cooling rates (1∙1011 , 1∙1012, and 1∙1013 K/s). To simulate an infinite nanowire, a periodical boundary condition along the nanowire axis direction was applied. The crystallization of the nanowire was characterized by studying the temperature dependence of the potential energy. The adaptive common neighbor analysis (CNA) was performed and the radial distribution function (RDF) was calculated to determine the structure and lattice parameters of phases of the AlCoCuFeNi nanowire. It has been shown that the final structure of investigated nanoparticle changes from amorphous to crystalline with decreasing of the rate of cooling.

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