scholarly journals First-principles prediction of phase stability and crystal structures in Li-Zn and Na-Zn mixed-metal borohydrides

2011 ◽  
Vol 83 (14) ◽  
Author(s):  
Dilpuneet S. Aidhy ◽  
C. Wolverton
Keyword(s):  
Crystal Structures ◽  
Phase Stability ◽  
First Principles ◽  
Mixed Metal

Prediction of thermodynamically stable Li–B compounds at ambient pressure

2017 ◽  
Vol 19 (12) ◽  
pp. 8471-8477 ◽  
Author(s):  
Dian-Hui Wang ◽  
Huai-Ying Zhou ◽  
Chao-Hao Hu ◽  
Yan Zhong ◽  
Artem R. Oganov ◽  
...  
Keyword(s):  
Binary System ◽  
Physical Properties ◽  
Ab Initio ◽  
Crystal Structures ◽  
Phase Stability ◽  
First Principles ◽  
Ambient Pressure

To clarify controversial structures and phase stability in the Li–B system, we predicted energetically favorable compositions and crystal structures of the Li–B binary system at ambient pressure, mainly including Li6B5, LiB2, and LiB3, from ab initio evolutionary structure simulations and further investigated physical properties of stable Li–B compounds using first-principles methods.

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 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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