Crystal structures and mechanical properties of tungsten monocarbide predicted by first-principles investigations

2021 ◽  
Vol 130 (19) ◽  
pp. 195902
Author(s):  
Huai-Yong Zhang ◽  
Yun-Dong Guo ◽  
Shuo Min ◽  
Chang-You Ma ◽  
Jian Li
Keyword(s):  
Mechanical Properties ◽  
Crystal Structures ◽  
First Principles ◽  
Tungsten Monocarbide

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.

First-principles investigation of Zr-O compounds, their crystal structures, and mechanical properties

2017 ◽  
Vol 121 (15) ◽  
pp. 155104 ◽  
Author(s):  
Jin Zhang ◽  
Artem R. Oganov ◽  
Xinfeng Li ◽  
M. Mahdi Davari Esfahani ◽  
Huafeng Dong
Keyword(s):  
Mechanical Properties ◽  
Crystal Structures ◽  
First Principles

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
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