Angular dependent potential for α-boron and large-scale molecular dynamics simulations

Both quantum mechanical and molecular-dynamics (MD) simulations of α-boron are done at this work. Angular dependent interatomic potential (ADP) for boron is obtained using force-matching technique. Fitting data are based on ab initio results within  −20..100 GPa pressure range and temperatures up to...

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Bibliographic Details
Published in:Modelling and simulation in materials science and engineering 2015-06, Vol.23 (4), p.45014
Main Authors: Pokatashkin, P, Kuksin, A, Yanilkin, A
Format: Article
Language:English
Subjects:
atomistic simulations
boron
boron carbide
interatomic potentials
shock waves
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Summary:Both quantum mechanical and molecular-dynamics (MD) simulations of α-boron are done at this work. Angular dependent interatomic potential (ADP) for boron is obtained using force-matching technique. Fitting data are based on ab initio results within  −20..100 GPa pressure range and temperatures up to 2000 K. Characteristics of α-boron, obtained using ADP potential such as bond lengths at equilibrium condition, bulk modulus, pressure-volume relations, Gruneisen coefficient, thermal expansion coefficient are in good agreement with both ab initio data, obtained in this work and known experimental data. As an example of application, the propagation of shock waves through a single crystal of α-boron is also explored by large-scale MD simulations.
ISSN:0965-0393
1361-651X
DOI:10.1088/0965-0393/23/4/045014