Prediction of mechanical and thermo-physical properties of (Nb-Ti-V-Zr)C high entropy ceramics: A first principles study

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2020.109859 ◽

2021 ◽

Vol 151 ◽

pp. 109859

Author(s):

Zhihao Huang ◽

Zifeng Li ◽

Dawei Wang ◽

Yufeng Shi ◽

Mufu Yan ◽

...

Keyword(s):

Physical Properties ◽

First Principles ◽

High Entropy ◽

First Principles Study ◽

Thermo Physical Properties

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Phase Stability and Thermo-Physical Properties of Nickel-Aluminum Binary Chemically Disordered Systems via First-Principles Study

Metals and Materials International ◽

10.1007/s12540-019-00568-w ◽

2019 ◽

Author(s):

Zhiqin Wen ◽

Yuhong Zhao ◽

Jianhua Li ◽

Hua Hou

Keyword(s):

Physical Properties ◽

Phase Stability ◽

First Principles ◽

Disordered Systems ◽

Nickel Aluminum ◽

First Principles Study ◽

Thermo Physical Properties

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First-principles study of elastic and thermo-physical properties of kesterite-type Cu2ZnSnS4

Physica B Condensed Matter ◽

10.1016/j.physb.2011.09.035 ◽

2011 ◽

Vol 406 (24) ◽

pp. 4604-4607 ◽

Author(s):

Xiancong He ◽

Honglie Shen

Keyword(s):

Physical Properties ◽

First Principles ◽

First Principles Study ◽

Thermo Physical Properties

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Cluster-Model-Embedded First-Principles Study on Structural Stability of Body-Centered-Cubic-Based Ti-Zr-Hf-Nb Refractory High-Entropy Alloys

Journal of Phase Equilibria and Diffusion ◽

10.1007/s11669-021-00899-5 ◽

2021 ◽

Author(s):

Junhao Yuan ◽

Yufeng Liu ◽

Zhen Li ◽

Mingkang Wang ◽

Qing Wang ◽

...

Keyword(s):

Structural Stability ◽

First Principles ◽

Cluster Model ◽

High Entropy Alloys ◽

Body Centered Cubic ◽

High Entropy ◽

First Principles Study

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First-principles study on the physical properties for various anticancer drugs using density functional theory (DFT)

Solid State Communications ◽

10.1016/j.ssc.2020.114160 ◽

2021 ◽

Vol 325 ◽

pp. 114160

Author(s):

Mohammed H. Mohammed ◽

Falah H. Hanoon

Keyword(s):

Density Functional Theory ◽

Physical Properties ◽

Anticancer Drugs ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

First Principles Study

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Influence of Bi doping on physical properties of lead halide perovskites: a comparative first-principles study between CsPbI3 and CsPbBr3

Materials Today Advances ◽

10.1016/j.mtadv.2019.100019 ◽

2019 ◽

Vol 3 ◽

pp. 100019 ◽

Author(s):

Y. Kang ◽

S. Kang ◽

S. Han

Keyword(s):

Physical Properties ◽

First Principles ◽

First Principles Study ◽

Bi Doping ◽

Halide Perovskites ◽

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Physical Properties of III-Antiminodes — a First Principles Study

Communications in Theoretical Physics ◽

10.1088/0253-6102/52/3/28 ◽

2009 ◽

Vol 52 (3) ◽

pp. 527-533 ◽

Author(s):

Rashid Ahmed ◽

Fazal-E-Aleem ◽

S. Javad Hashemifar ◽

Haris Rashid ◽

H Akbarzadeh

Keyword(s):

Physical Properties ◽

First Principles ◽

First Principles Study

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First-principles study on phase stability and physical properties of B-site ordered Nd2FeCrO6 double perovskite

Physical Chemistry Chemical Physics ◽

10.1039/d1cp03523a ◽

2021 ◽

Author(s):

Md. Didarul Islam Bhuyan ◽

Rana Hossain ◽

Ferdous Ara ◽

Mohammed Abdul Basith

Keyword(s):

Electronic Structure ◽

Physical Properties ◽

Structural Stability ◽

Phase Stability ◽

Ground State ◽

First Principles ◽

Magnetic Behavior ◽

Double Perovskite ◽

First Principles Study

Here, the first-principles predictions on the structural stability, magnetic behavior and electronic structure of B-site ordered double perovskite Nd$_2$CrFeO$_6$ have been reported. Initially, the ground state of the parent single...

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Effects of Mn Content on Mechanical Properties of FeCoCrNiMnx (0 ≤ x ≤ 0.3) High-Entropy Alloys: A First-Principles Study

Acta Metallurgica Sinica (English Letters) ◽

10.1007/s40195-020-01114-z ◽

2020 ◽

Author(s):

Hui Xiao ◽

Yu Liu ◽

Kai Wang ◽

Zhipeng Wang ◽

Te Hu ◽

...

Keyword(s):

Mechanical Properties ◽

First Principles ◽

High Entropy Alloys ◽

High Entropy ◽

First Principles Study ◽

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Stability and physical properties tuning via interstitials chemical engineering of Zr5Sn3: a first-principles study

Journal of Materials Science ◽

10.1007/s10853-019-03622-5 ◽

2019 ◽

Vol 54 (14) ◽

pp. 10284-10296

Author(s):

Hongmei Chen ◽

Yu Cao ◽

Ke Liu ◽

Xiaoma Tao ◽

Yulu Zhou ◽

...

Keyword(s):

Physical Properties ◽

First Principles ◽

Chemical Engineering ◽

First Principles Study

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The effects of short-range chemical and structural ordering related to oxygen interstitials on mechanical properties of CrCoFeNi high-entropy alloys: A first-principles study

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2020.156060 ◽

2020 ◽

Vol 843 ◽

pp. 156060 ◽

Author(s):

Yu Liu ◽

Guang-Ping Zheng ◽

Mo Li

Keyword(s):

Mechanical Properties ◽

First Principles ◽

Short Range ◽

High Entropy Alloys ◽

Structural Ordering ◽

High Entropy ◽

First Principles Study

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