scholarly journals Measurements and ab initio molecular dynamics simulations of the high temperature ferroelectric transition in hexagonal RMnO3

2011 ◽  
Vol 110 (8) ◽  
pp. 084116 ◽  
Author(s):  
T. A. Tyson ◽  
T. Wu ◽  
H. Y. Chen ◽  
J. Bai ◽  
K. H. Ahn ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Ferroelectric Transition ◽  
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.

Sign in / Sign up

Export Citation Format

Share Document