Coupling effects of high temperature and pressure on the decomposition mechanisms of 1,1‐diamino‐2,2‐dinitroehethe crystal: Ab initio molecular dynamics simulations

2020 ◽  
Vol 67 (9) ◽  
pp. 1571-1578
Author(s):  
Guolin Xiong ◽  
Weihua Zhu
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Coupling Effects ◽  
High Temperature And Pressure ◽  
Decomposition Mechanisms ◽  
Temperature And Pressure ◽  
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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