scholarly journals Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study

2016 ◽  
Vol 18 (17) ◽  
pp. 12299-12306 ◽  
Author(s):  
Congwei Xie ◽  
Artem R. Oganov ◽  
Duan Li ◽  
Tekalign Terfa Debela ◽  
Ning Liu ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Chemical Bonding ◽  
First Principles ◽  
First Principles Study ◽  
Interstitial Carbides

The distribution of carbon vacancies has a great effect on Pugh's ratio of interstitial carbides.

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

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.

Thermoelectric and mechanical properties of XHfSn (X=Ni, Pd and Pt) semiconducting Half-heusler alloys: A first-principles study

2021 ◽  
Vol 26 ◽  
pp. e00539
Author(s):  
Jonah Nagura ◽  
Timothy M. Ashani ◽  
Paul O. Adebambo ◽  
F. Ayedun ◽  
Gboyega A. Adebayo
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Heusler Alloys ◽  
First Principles Study
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