scholarly journals Phase stability in ferroelectric bismuth titanate: a first-principles study

2008 ◽  
Vol 64 (3) ◽  
pp. 368-375 ◽  
Author(s):  
Anurag Shrinagar ◽  
Ashish Garg ◽  
Rajendra Prasad ◽  
Sushil Auluck
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
Bismuth Titanate ◽  
First Principles Study

First-principles study of phase stability and elastic properties in metastable Ti-Mo alloys with cluster structure

2018 ◽  
Vol 45 (1) ◽  
pp. 26-34 ◽  
Author(s):  
Mingjia Li ◽  
Xiaohua Min ◽  
Fei Ye ◽  
Ping Li ◽  
Congqian Cheng ◽  
...  
Keyword(s):  
Elastic Properties ◽  
Phase Stability ◽  
First Principles ◽  
Cluster Structure ◽  
First Principles Study

Pressure dependent phase stability transformations of GaS: A first principles study

2010 ◽  
Vol 13 (4) ◽  
pp. 295-297 ◽  
Author(s):  
Bin Wen ◽  
Roderick Melnik ◽  
Shan Yao ◽  
Tingju Li
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
First Principles Study

First-principles study of phase stability, electronic and mechanical properties of plutonium sub-oxides

2019 ◽  
Vol 21 (30) ◽  
pp. 16818-16829 ◽  
Author(s):  
P. S. Ghosh ◽  
A. Arya
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Phase Stability ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
First Principles Study ◽  
Hubbard Parameter ◽  
Formation Energies

Formation energies of PuO2, α-Pu2O3 and sub-oxides PuO2−x (0.0 < x < 0.5) are determined using density functional theory employing generalised gradient approximation corrected with an effective Hubbard parameter.

scholarly journals First-Principles Study of Phase Stability and Solubility in Fe-RE (Y, La, Ce) Alloys

2017 ◽  
Vol 46 (11) ◽  
pp. 3188-3192 ◽  
Author(s):  
Gao Xueyun ◽  
Ren Huiping ◽  
Li Yiming ◽  
Wang Haiyan
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
First Principles Study
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