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

Shuyin Yu; Qingfeng Zeng; Artem R. Oganov; Gilles Frapper; Bowen Huang; Haiyang Niu; Litong Zhang

doi:10.1039/c6ra27233a

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

RSC Advances ◽

10.1039/c6ra27233a ◽

2017 ◽

Vol 7 (8) ◽

pp. 4697-4703 ◽

Cited By ~ 14

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.

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

Physical Chemistry Chemical Physics ◽

10.1039/c5cp00156k ◽

2015 ◽

Vol 17 (17) ◽

pp. 11763-11769 ◽

Cited By ~ 61

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.

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Effect of Hf additions on phase stability and mechanical properties of binary W-Hf alloys: A first-principles study

Fusion Engineering and Design ◽

10.1016/j.fusengdes.2018.10.007 ◽

2018 ◽

Vol 137 ◽

pp. 295-302 ◽

Cited By ~ 4

Author(s):

Diyou Jiang ◽

Tao Wang ◽

Xiaohua Huang ◽

Xiongzhi Zou ◽

Jianfeng Hu

Keyword(s):

Mechanical Properties ◽

Phase Stability ◽

First Principles ◽

First Principles Study

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First-principles study of phase stability, electronic and mechanical properties of plutonium sub-oxides

Physical Chemistry Chemical Physics ◽

10.1039/c9cp01858a ◽

2019 ◽

Vol 21 (30) ◽

pp. 16818-16829 ◽

Cited By ~ 5

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.

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First principles study on the phase stability and mechanical properties of MoSi2 alloyed with Al, Mg and Ge

Intermetallics ◽

10.1016/j.intermet.2015.07.008 ◽

2015 ◽

Vol 67 ◽

pp. 26-34 ◽

Cited By ~ 10

Author(s):

Hai Hu ◽

Xiaozhi Wu ◽

Rui Wang ◽

Weiguo Li ◽

Qing Liu

Keyword(s):

Mechanical Properties ◽

Phase Stability ◽

First Principles ◽

First Principles Study

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First-principles study of phase stability and temperature-dependent mechanical properties of (Cr, M)23C6 (M = Fe, Mo) phases

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2020.153948 ◽

2020 ◽

Vol 824 ◽

pp. 153948 ◽

Cited By ~ 1

Author(s):

Xiaoguo Gong ◽

Can Cui ◽

Qiang Yu ◽

Wei Wang ◽

Wei-Wei Xu ◽

...

Keyword(s):

Mechanical Properties ◽

Phase Stability ◽

First Principles ◽

Temperature Dependent ◽

First Principles Study

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

Fusion Engineering and Design ◽

10.1016/j.fusengdes.2018.03.050 ◽

2018 ◽

Vol 130 ◽

pp. 56-61 ◽

Cited By ~ 14

Author(s):

Diyou Jiang ◽

Qing Zhou ◽

Li Xue ◽

Tao Wang ◽

Jianfeng Hu

Keyword(s):

Mechanical Properties ◽

Phase Stability ◽

First Principles ◽

First Principles Study

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First-principles study of the structure, mechanical properties, and phase stability of crystalline zirconia under high pressure

Structural Chemistry ◽

10.1007/s11224-011-9903-z ◽

2011 ◽

Vol 23 (3) ◽

pp. 601-611 ◽

Cited By ~ 8

Author(s):

Weihua Zhu ◽

Rongshan Wang ◽

Guogang Shu ◽

Ping Wu ◽

Heming Xiao

Keyword(s):

Mechanical Properties ◽

High Pressure ◽

Phase Stability ◽

First Principles ◽

First Principles Study

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First-principles study of the mechanical properties and phase stability of TiO2

Computational Materials Science ◽

10.1016/j.commatsci.2013.11.020 ◽

2014 ◽

Vol 83 ◽

pp. 114-119 ◽

Cited By ~ 21

Author(s):

Zhi-Gang Mei ◽

Yi Wang ◽

Shunli Shang ◽

Zi-Kui Liu

Keyword(s):

Mechanical Properties ◽

Phase Stability ◽

First Principles ◽

First Principles Study

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First-Principles Study on the Phase Stability and Mechanical Properties of Boron Carbides in Boron-Bearing High-Speed Steel

Science of Advanced Materials ◽

10.1166/sam.2018.3333 ◽

2018 ◽

Vol 10 (10) ◽

pp. 1475-1483 ◽

Cited By ~ 3

Author(s):

Zhentao Yuan ◽

Yehua Jiang ◽

Lu Li ◽

Jing Feng

Keyword(s):

Mechanical Properties ◽

Phase Stability ◽

First Principles ◽

High Speed ◽

High Speed Steel ◽

First Principles Study

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First-principles study of phase stability, mechanical properties and electronic structure of B2-FeAl intermetallic alloying with La and Ce

Ferroelectrics ◽

10.1080/00150193.2020.1762431 ◽

2021 ◽

Vol 571 (1) ◽

pp. 238-245

Author(s):

Lulu Dong ◽

Guofa Mi ◽

Changyun Li ◽

Youchao Wang

Keyword(s):

Mechanical Properties ◽

Electronic Structure ◽

Phase Stability ◽

First Principles ◽

First Principles Study

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