Ab initio molecular dynamics simulations study on initial decompositions of β‐HMX at high temperature coupled with high pressures

2019 ◽  
Vol 66 (11) ◽  
pp. 1429-1435 ◽  
Author(s):  
Dong Xiang ◽  
Guangfu Ji ◽  
Weihua Zhu
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
High Pressures ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Effects of boron defects on mechanical strengths of TiB2 at high temperature: ab initio molecular dynamics studies

2020 ◽  
Vol 22 (12) ◽  
pp. 6560-6571
Author(s):  
Shuchao Zhang ◽  
Hong Sun
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Mechanical Strength ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Elevated Temperatures ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations ◽  
Mechanical Strengths

We report ab initio molecular dynamics simulations on diffusions of boron interstitials in TiB2 that cause deterioration of its mechanical strength by reducing interactions between deformed boron layers and nearby Ti-layers at elevated temperatures.

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