Molecular Configurations Around Single Vacancy in Solid CO2 at 0, 100, and 200 K Studied by Monte Carlo Simulation

2018/09/12 by Kobashi, Koji
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · doi:10.48550/arxiv.1809.04291

Abstract

The configurations of the molecules nearest to a single vacancy in solid CO2 were studied by the Metropolis Monte Carlo (MC) simulation at temperatures T = 0, 100, and 200 K. It was found that distorted orientational configurations at T = 0 and 100 K became uniform at 200 K. The MC simulation was useful to study the local configurations around the vacancy. This work is a continuation of a precedent paper, arXiv:1711.04976 [cond-mat.mtrl-sci] (2017).

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