Effect of Zr additions on crystal structures and mechanical properties of binary W–Zr alloys: A first-principles study

2018 ◽  
Vol 34 (2) ◽  
pp. 290-300 ◽  
Author(s):  
Jiang Diyou ◽  
Xue Li ◽  
Huang Xuemei ◽  
Wang Tao ◽  
Hu Jianfeng
Keyword(s):  
Mechanical Properties ◽  
Crystal Structures ◽  
First Principles ◽  
First Principles Study ◽  
Image Position ◽  
Zr Alloys

Abstract

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.

Crystal structures and mechanical properties of M (Mg, Sr, Ba, La) x Ca 1−x B 6 solid solution: A first principles study

2016 ◽  
Vol 42 (6) ◽  
pp. 6632-6639 ◽  
Author(s):  
Kan Luo ◽  
Yingjie Qiao ◽  
Shihong He ◽  
Xian-Hu Zha ◽  
Qing Huang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Solid Solution ◽  
Crystal Structures ◽  
First Principles ◽  
First Principles Study

The effect of tantalum (Ta) doping on mechanical properties of tungsten (W): A first-principles study

2016 ◽  
Vol 31 (21) ◽  
pp. 3401-3408 ◽  
Author(s):  
Diyou Jiang ◽  
Qingling Wang ◽  
Wei Hu ◽  
Ziqing Wei ◽  
Jingbo Tong ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
First Principles Study ◽  
Image Position ◽  
Ta Doping

Abstract

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

scholarly journals The crystal structures and mechanical properties of the uranyl carbonate minerals roubaultite, fontanite, sharpite, widenmannite, grimselite and čejkaite

2020 ◽  
Vol 7 (21) ◽  
pp. 4197-4221 ◽  
Author(s):  
Francisco Colmenero ◽  
Jakub Plášil ◽  
Jiří Sejkora
Keyword(s):  
Mechanical Properties ◽  
Hydrogen Bonding ◽  
Diffraction Pattern ◽  
Crystal Structures ◽  
First Principles ◽  
X Ray Diffraction ◽  
Carbonate Minerals ◽  
X Ray ◽  
Uranyl Carbonate

The structure, hydrogen bonding, X-ray diffraction pattern and mechanical properties of six important uranyl carbonate minerals, roubaultite, fontanite, sharpite, widenmannite, grimselite and čejkaite, are determined using first principles methods.

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