scholarly journals Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study

2015 ◽  
Vol 17 (17) ◽  
pp. 11763-11769 ◽  
Author(s):  
Shuyin Yu ◽  
Qingfeng Zeng ◽  
Artem R. Oganov ◽  
Gilles Frapper ◽  
Litong Zhang
Keyword(s):  
Mechanical Properties ◽  
Crystal Structures ◽  
Phase Stability ◽  
Chemical Bonding ◽  
First Principles ◽  
Titanium Nitrides ◽  
First Principles Study ◽  
N Compounds

New crystal structures of Ti–N compounds: (a) Immm-Ti3N2 at 0 GPa, (b) C2/m-Ti4N3 at 0 GPa, (c) C2/m-Ti6N5 at 0 GPa, and (d) Cmcm-Ti2N at 60 GPa.

scholarly journals First-principles study of Zr–N crystalline phases: phase stability, electronic and mechanical properties

RSC Advances ◽  
2017 ◽  
Vol 7 (8) ◽  
pp. 4697-4703 ◽  
Author(s):  
Shuyin Yu ◽  
Qingfeng Zeng ◽  
Artem R. Oganov ◽  
Gilles Frapper ◽  
Bowen Huang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Ab Initio ◽  
Evolutionary Algorithm ◽  
Phase Stability ◽  
First Principles ◽  
Variable Composition ◽  
Crystalline Phases ◽  
First Principles Study ◽  
N Compounds

Using a variable-composition ab initio evolutionary algorithm, we investigate stability of various Zr–N compounds.

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.

First-principles study the phase stability and mechanical properties of binary W-Mo alloys

2018 ◽  
Vol 130 ◽  
pp. 56-61 ◽  
Author(s):  
Diyou Jiang ◽  
Qing Zhou ◽  
Li Xue ◽  
Tao Wang ◽  
Jianfeng Hu
Keyword(s):  
Mechanical Properties ◽  
Phase Stability ◽  
First Principles ◽  
First Principles Study

Mechanical properties and chemical bonding of the Os–B system: A first-principles study

2012 ◽  
Vol 60 (10) ◽  
pp. 4208-4217 ◽  
Author(s):  
Zong-Wei Ji ◽  
Chao-Hao Hu ◽  
Dian-Hui Wang ◽  
Yan Zhong ◽  
Jiong Yang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Chemical Bonding ◽  
First Principles ◽  
First Principles Study ◽  
System A
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