Study the atomistic structure of monatomic vanadium under different cooling rates by molecular dynamics simulation

2021 ◽  
Vol 322 ◽  
pp. 114871
Author(s):  
Yuanqi Jiang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Cooling Rates ◽  
Atomistic Structure

Molecular Dynamics Simulation of the Solidification of Liquid Nickel Nanowires

2007 ◽  
Vol 121-123 ◽  
pp. 1053-1056
Author(s):  
Guo Rong Zhong ◽  
Qiu Ming Gao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Face Centered Cubic ◽  
Liquid Nickel ◽  
Cooling Rates ◽  
Final Structure ◽  
Embedded Atom ◽  
Nickel Nanowires ◽  
Face Centered

Molecular dynamics simulation of the solidification behavior of liquid nickel nanowires has been carried out based on the embedded atom potential with different cooling rates. The nanowires constructed with a face-centered cubic structure and a one-dimensional (1D) periodical boundary condition along the wire axis direction. It is found that the final structure of Ni nanowires strongly depend on the cooling rates during solidification from liquid. With decreasing cooling rates the final structure of the nanowires varies from amorphous to crystalline via helical multi-shelled structure.

Thermal conductance bottleneck of a three dimensional graphene–CNT hybrid structure: a molecular dynamics simulation

2020 ◽  
Vol 22 (1) ◽  
pp. 337-343 ◽  
Author(s):  
Zepei Yu ◽  
Yanhui Feng ◽  
Daili Feng ◽  
Xinxin Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Thermal Transport ◽  
Three Dimensional ◽  
Thermal Conductance ◽  
Hybrid Structure ◽  
Dynamics Simulation ◽  
Atomistic Structure

We observed the atomistic structure of the junction to study mechanism governing the thermal transport across GCNT.

scholarly journals Estimation of the critical vitrification rate of pure metals using molecular dynamics simulation

2019 ◽  
Vol 486 (2) ◽  
pp. 168-172
Author(s):  
S. A. Rogachev ◽  
A. S. Rogachev ◽  
M. I. Alymov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Cooling Rates ◽  
Long Term Stability ◽  
Simulation Results ◽  
Pure Metals ◽  
Range Of Values

A molecular dynamics simulation method was applied for estimation of critical cooling rates (vc) that required for amorphization of pure metals: Mg, Al, Ti, Fe, Co, Ni, Cu, Zr, Mo, Pd, Ag, Ta, W, Pt, Au, and Pb. The range of values vc was found to be from 7.9 × 1011 K/s for Al to 3.8 × 1013 K/s for Zr. The atomic structure obtained at different cooling rates is described. A dependence of the specific volume on temperature was investigated both during the amorphization and crystallization processes. The modelling shows, which metals have the highest temperature range of long-term stability of the amorphous phase (Fe, Mo, Ta, W). Estimates were given for the maximum radius of a melt drop that can be cooled at a rate of vc. The obtained simulation results were compared with available experimental data.

Molecular Dynamics Simulation of Solidification of Ag-x%Au Nanoalloy

2011 ◽  
Vol 312-315 ◽  
pp. 143-148 ◽  
Author(s):  
J. Davoodi ◽  
Leila Mehri
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Glass Structure ◽  
Dynamics Simulation ◽  
Study Phase ◽  
Slow Cooling ◽  
Solidification Temperature ◽  
Cooling Rates ◽  
Fast Cooling ◽  
Random Alloys

In this investigation, we focus on the glass formation and crystallization process of Ag, Au pure metals as well as Ag-20%Au, Ag-50%Au, and Ag-80%Au (Atoms%) random alloys at the nanoscale. The thermodynamic properties such as solidification temperature and cohesive energy were calculated in the NVT ensemble by the molecular dynamics (MD) simulation technique. The Quantum Sutton-Chen (Q-SC) potential was used to study phase transition and thermal properties of nanoparticles. The temperature dependence of energy was calculated at various concentration of Au. Moreover, the solidification of pure nanoparticles, Ag, Au, and Ag-x%Au nanoalloys were studied at different cooling rates. Our molecular dynamics simulation results show glass structure at fast cooling rates while crystallization at a slow cooling rate. Moreover, the obtained results show that the solidification temperature decreases with decreasing nanoparticle size.

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