Simulation of the molecular dynamics of the evolution of argon structural characteristics in the area of glass transition

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• 作者：Sh. B. Tsydypov ; E. I. German ; V. N. Parfenov
• 关键词：glass transition ; molecular dynamics ; sound velocity ; radial distribution function ; isochoric thermal capacity ; isobaric thermal capacity ; argon
• 刊名：Glass Physics and Chemistry
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：43
• 期：1
• 页码：43-47
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Ceramics, Glass, Composites, Natural Materials; Characterization and Evaluation of Materials; Materials Science, general; Physical Chemistry;
• 出版者：Pleiades Publishing
• ISSN：1608-313X
• 卷排序：43

文摘

The results of the simulation of the glass transition process of argon at cooling rates of 1012, 1013, 1014, and 1015 K/s are reported. At temperatures far below the melting point, T_f = 83.8 K, the second maximum of the radial distribution function is split into two peaks, which is connected with the glass transition. In addition, the form of this split changes depending on the cooling rates, which points to different structural states of the system. The calculation of the sound velocity in argon by means of correlation functions gives rise to quite reasonable results in the gaseous, liquid, glass, and crystalline states, including the areas of phase transitions.