Elastic Constants and Homogenized Moduli of Monoclinic Structures Based on Density Functional Theory

Density functional theory analysis of flexural modes, elastic constants, and corrugations in strained graphene

Physical Review B ◽

10.1103/physrevb.86.245409 ◽

2012 ◽

Vol 86 (24) ◽

Cited By ~ 22

Author(s):

P. L. de Andres ◽

F. Guinea ◽

M. I. Katsnelson

Keyword(s):

Density Functional Theory ◽

Elastic Constants ◽

Density Functional ◽

Theory Analysis ◽

Functional Theory ◽

Strained Graphene

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Density functional theory of the elastic constants of a nematic liquid crystal

Molecular Physics ◽

10.1080/00268979100100641 ◽

1991 ◽

Vol 72 (4) ◽

pp. 911-926 ◽

Cited By ~ 42

Author(s):

A.M. Somoza ◽

P. Tarazona

Keyword(s):

Density Functional Theory ◽

Liquid Crystal ◽

Nematic Liquid Crystal ◽

Elastic Constants ◽

Density Functional ◽

Functional Theory

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Understanding and solving disorder in the substitution pattern of amino functionalized MIL-47(V)

Dalton Transactions ◽

10.1039/c5dt03399c ◽

2016 ◽

Vol 45 (10) ◽

pp. 4309-4315 ◽

Cited By ~ 4

Author(s):

Jurn Heinen ◽

David Dubbeldam

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Elastic Constants ◽

Density Functional ◽

Substitution Pattern ◽

Functional Theory ◽

Organic Linker

Electronic energies and elastic constants of four amino functionalized MIL-47(V) supercells were computed using the plane wave density functional theory to determine the influence of the substituent positions on the organic linker.

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Elastic constants and homogenized moduli of gypsum structure based on Density Functional Theory

Proceedings of the 2017 3rd International Forum on Energy, Environment Science and Materials (IFEESM 2017) ◽

10.2991/ifeesm-17.2018.73 ◽

2018 ◽

Author(s):

Jia Fu ◽

Weihui Lin

Keyword(s):

Density Functional Theory ◽

Elastic Constants ◽

Density Functional ◽

Functional Theory

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Elastic constants in density-functional theory

Molecular Physics ◽

10.1080/00268978700101251 ◽

1987 ◽

Vol 61 (2) ◽

pp. 455-466 ◽

Cited By ~ 22

Author(s):

Gerald L. Jones

Keyword(s):

Density Functional Theory ◽

Elastic Constants ◽

Density Functional ◽

Functional Theory

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Elastic constants of polycrystalline Al and TiN calculated by an ab initiomethod within the local-density approximation

Journal of Materials Research ◽

10.1557/jmr.2001.0315 ◽

2001 ◽

Vol 16 (8) ◽

pp. 2293-2297

Author(s):

Ming Zhang ◽

Jiang Shen ◽

Jiawen He

Keyword(s):

Density Functional Theory ◽

Single Crystal ◽

Ab Initio ◽

Elastic Constants ◽

Local Density Approximation ◽

Density Functional ◽

Local Density ◽

Density Approximation ◽

Functional Theory ◽

Cubic Materials

The three single-crystal elastic constants of the cubic materials Al and TiN were calculated by an ab initio method within the local-density approximation of density-functional theory. The values were compared with experiment and averaged by the Kroner method to give polycrystalline results. The results agree well with experiment.

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First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: Comparison of local and gradient-corrected density-functional theory

Physical Review B ◽

10.1103/physrevb.64.045208 ◽

2001 ◽

Vol 64 (4) ◽

Cited By ~ 335

Author(s):

Agostino Zoroddu ◽

Fabio Bernardini ◽

Paolo Ruggerone ◽

Vincenzo Fiorentini

Keyword(s):

Density Functional Theory ◽

Elastic Constants ◽

First Principles ◽

Density Functional ◽

Formation Enthalpy ◽

Functional Theory ◽

Piezoelectric Constants

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The elastic constants of rubrene determined by Brillouin scattering and density functional theory

Applied Physics Letters ◽

10.1063/1.4976826 ◽

2017 ◽

Vol 110 (7) ◽

pp. 071903 ◽

Cited By ~ 6

Author(s):

Yaqi Zhang ◽

David R. Manke ◽

Sahar Sharifzadeh ◽

Alejandro L. Briseno ◽

Ashwin Ramasubramaniam ◽

...

Keyword(s):

Density Functional Theory ◽

Elastic Constants ◽

Density Functional ◽

Brillouin Scattering ◽

Functional Theory

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Elastic constants and their variation by pressure in the cubic PbTiO3 compound using IRelast computational package within the density functional theory

Iranian Journal of Physics Research ◽

10.29252/ijpr.19.1.5 ◽

2019 ◽

Vol 19 (1) ◽

pp. 37-48

Author(s):

R Ebrahimi-Jaberi; ◽

J Nematollahi ◽

H Gharagoozloo ◽

S Jalali-Asadabadi ◽

M Jamal ◽

...

Keyword(s):

Density Functional Theory ◽

Elastic Constants ◽

Density Functional ◽

Functional Theory ◽

The Density Functional Theory

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First-Principles Investigation of the Site Occupancy and Elastic Properties of Y in γ-Co3(Al,W)

Materials Science Forum ◽

10.4028/www.scientific.net/msf.788.473 ◽

2014 ◽

Vol 788 ◽

pp. 473-476

Author(s):

Qiang Yao ◽

Yan Wang ◽

Yu Hong Zhu ◽

Xiao Lin Zhu

Keyword(s):

Density Functional Theory ◽

Elastic Constants ◽

Phase Stability ◽

First Principles ◽

Density Functional ◽

Site Occupancy ◽

Heat Of Formation ◽

Applied Strain ◽

First Principles Calculations ◽

Functional Theory

Site occupancy of Y in the γ′-Co3(Al,W) was predicted theoretically by first-principles calculations based on density functional theory. By computing total energy as a function of applied strain, the elastic constants of quaternary Co3(Al,W) were also predicted. The results suggest that Y preferentially occupies the W sites in Co3(Al,W). The calculation of heat of formation shows that the occupancy of Y on the W sites decreases the phase stability of Co3(Al,W). The theoretical calculation also shows that the L12 Co24Al4W3Y compound is ductile in nature.

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