Comparative first-principles study of elastic constants of covalent and ionic materials with LDA, GGA, and meta-GGA functionals and the prediction of mechanical hardness

Science China Technological Sciences ◽

10.1007/s11431-021-1825-x ◽

2021 ◽

Author(s):

WanDong Xing ◽

FanYan Meng ◽

JinLiang Ning ◽

JianWei Sun ◽

Rong Yu

Keyword(s):

Elastic Constants ◽

First Principles ◽

Mechanical Hardness ◽

First Principles Study ◽

Ionic Materials

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The electronic structures, elastic constants, dielectric permittivity, phonon spectra, thermal properties and optical response of monolayer zirconium dioxide: A first-principles study

Thin Solid Films ◽

10.1016/j.tsf.2021.138549 ◽

2021 ◽

Vol 721 ◽

pp. 138549

Author(s):

Yan Zhang ◽

Hua-Xin Chen ◽

Li Duan ◽

Ji-Bin Fan

Keyword(s):

Thermal Properties ◽

Dielectric Permittivity ◽

Elastic Constants ◽

First Principles ◽

Electronic Structures ◽

Zirconium Dioxide ◽

Optical Response ◽

First Principles Study ◽

Phonon Spectra

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A first-principles study of cementite (Fe3C) and its alloyed counterparts: Elastic constants, elastic anisotropies, and isotropic elastic moduli

AIP Advances ◽

10.1063/1.4928208 ◽

2015 ◽

Vol 5 (8) ◽

pp. 087102 ◽

Cited By ~ 14

Author(s):

G. Ghosh

Keyword(s):

Elastic Constants ◽

First Principles ◽

Elastic Moduli ◽

First Principles Study

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Electronic structure and elastic constants of TiCxN1−x, ZrxNb1−xC and HfCxN1−x alloys: A first-principles study

Physica B Condensed Matter ◽

10.1016/j.physb.2011.06.058 ◽

2011 ◽

Vol 406 (19) ◽

pp. 3631-3635 ◽

Cited By ~ 34

Author(s):

Wenxia Feng ◽

Shouxin Cui ◽

Haiquan Hu ◽

Guiqing Zhang ◽

Zengtao Lv

Keyword(s):

Electronic Structure ◽

Elastic Constants ◽

First Principles ◽

First Principles Study

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First-principles study of the temperature dependence of the elastic constants of hcp titanium

Computational Materials Science ◽

10.1016/j.commatsci.2020.109917 ◽

2020 ◽

Vol 184 ◽

pp. 109917

Author(s):

Uri Argaman ◽

Guy Makov

Keyword(s):

Temperature Dependence ◽

Elastic Constants ◽

First Principles ◽

First Principles Study

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First-principles study of the third-order elastic constants and related anharmonic properties in refractory high-entropy alloys

Acta Materialia ◽

10.1016/j.actamat.2017.09.041 ◽

2018 ◽

Vol 142 ◽

pp. 29-36 ◽

Cited By ~ 10

Author(s):

Xiaoqing Li

Keyword(s):

Elastic Constants ◽

First Principles ◽

High Entropy Alloys ◽

Third Order ◽

High Entropy ◽

The Third ◽

First Principles Study ◽

Third Order Elastic Constants

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First Principles Study on Elastic Constants, Ferromagnetism and Electronic Structures of Alloyed Fe 3 Si Doped with Mo, Ti or Nb

Chinese Physics Letters ◽

10.1088/0256-307x/30/12/127104 ◽

2013 ◽

Vol 30 (12) ◽

pp. 127104

Author(s):

Rui Ma ◽

Quan Xie ◽

Jin Huang ◽

Xiao-Tian Guo ◽

Wan-Jun Yan

Keyword(s):

Elastic Constants ◽

First Principles ◽

Electronic Structures ◽

First Principles Study ◽

Si Doped

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Complete set of elastic constants ofα-quartz at high pressure: A first-principles study

Physical Review B ◽

10.1103/physrevb.75.054109 ◽

2007 ◽

Vol 75 (5) ◽

Cited By ~ 45

Author(s):

Hajime Kimizuka ◽

Shigenobu Ogata ◽

Ju Li ◽

Yoji Shibutani

Keyword(s):

High Pressure ◽

Elastic Constants ◽

First Principles ◽

First Principles Study ◽

Complete Set

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First-Principles Study of Elastic Constants and Interlayer Interactions of Complex Hydrated Oxides: Case Study of Tobermorite and Jennite

Journal of the American Ceramic Society ◽

10.1111/j.1551-2916.2009.03199.x ◽

2009 ◽

Vol 92 (10) ◽

pp. 2323-2330 ◽

Cited By ~ 129

Author(s):

Rouzbeh Shahsavari ◽

Markus J. Buehler ◽

Roland J.-M. Pellenq ◽

Franz-Josef Ulm

Keyword(s):

Elastic Constants ◽

First Principles ◽

First Principles Study

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On third-order elastic constants for ductile rare-earth intermetallic compounds: A first-principles study

Intermetallics ◽

10.1016/j.intermet.2010.04.021 ◽

2010 ◽

Vol 18 (8) ◽

pp. 1653-1658 ◽

Cited By ~ 10

Author(s):

Rui Wang ◽

Shaofeng Wang ◽

Xiaozhi Wu

Keyword(s):

Rare Earth ◽

Intermetallic Compounds ◽

Elastic Constants ◽

First Principles ◽

Third Order ◽

First Principles Study ◽

Third Order Elastic Constants ◽

Rare Earth Intermetallic Compounds ◽

Rare Earth Intermetallic

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Pressure-dependent elastic constants and sound velocities of wurtzite SiC, GaN, InN, ZnO, and CdSe, and their relation to the high-pressure phase transition: A first-principles study

Physical Review B ◽

10.1103/physrevb.82.035201 ◽

2010 ◽

Vol 82 (3) ◽

Cited By ~ 66

Author(s):

Kanoknan Sarasamak ◽

Sukit Limpijumnong ◽

Walter R. L. Lambrecht

Keyword(s):

Phase Transition ◽

High Pressure ◽

Elastic Constants ◽

First Principles ◽

High Pressure Phase ◽

First Principles Study ◽

High Pressure Phase Transition ◽

Pressure Phase ◽

Sound Velocities

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