Kinetics of bonds at structural breakdown in boron carbide under intensive loads: A molecular dynamics study

doi:10.1016/j.commatsci.2020.109711

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	Kinetics of bonds at structural breakdown in boron carbide under intensive loads: A molecular dynamics study
	Bystrenko, O; Jiang, J; Dong, F; Li, X; Qiu, J; Liu, J; Zhang, J
	2020-07-01
Source Publication	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
Subtype	Article
Abstract	In this work, the kinetics of destruction of boron carbide subjected to mechanical loads was studied based on molecular dynamics method using the reactive force field approach to describe the inter-atomic interactions. In simulations, kinetics of bonds for the configurations (B-12)(CCC) and (B11Cp)(CBC) and the behavior of stress tensor and temperature were monitored. The results of simulations indicate that the structural collapse in boron carbide under uniaxial loads is associated in first place with breaking the intra-icosahedral bonds, while the inter-icosahedral bonds are affected with some delay and much less. In a number of runs, the irreversibility of structural changes occurring at structural breakdown is demonstrated.
DOI	10.1016/j.commatsci.2020.109711
WOS Keyword	AMORPHIZATION
Language	英语
WOS Research Area	Materials Science
Publisher	ELSEVIER
Citation statistics
Document Type	期刊论文
Identifier	http://ir.sic.ac.cn/handle/331005/27930
Collection	中国科学院上海硅酸盐研究所
Recommended Citation GB/T 7714	Bystrenko, O,Jiang, J,Dong, F,et al. Kinetics of bonds at structural breakdown in boron carbide under intensive loads: A molecular dynamics study[J]. COMPUTATIONAL MATERIALS SCIENCE,2020.
APA	Bystrenko, O.,Jiang, J.,Dong, F.,Li, X.,Qiu, J.,...&Zhang, J.(2020).Kinetics of bonds at structural breakdown in boron carbide under intensive loads: A molecular dynamics study.COMPUTATIONAL MATERIALS SCIENCE.
MLA	Bystrenko, O,et al."Kinetics of bonds at structural breakdown in boron carbide under intensive loads: A molecular dynamics study".COMPUTATIONAL MATERIALS SCIENCE (2020).

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