First principles investigation of the finite temperature dependence of the elastic constants of zirconium, magnesium and gold

The all-electron full-potential linearized muffin-tin orbital method, by means of quasi-harmonic Debye model, is applied to investigate the elastic constant and thermodynamic properties of body-centered-cubic tantalum (bcc Ta). The calculated elastic constants of bcc Ta at 0 K is consistent with the previous experimental and theoretical results. Our calculations give the correct trends for the pressure dependence of elastic constants. By using the convenient quasi-harmonic Debye model, we refined the thermal equations of state. The thermal expansivity and some other thermal properties agree well with the previous experimental and theoretical results.

Download Full-text

Elastic constants and thermodynamic properties of Mg 2 Si x Sn 1− x from first-principles calculations

Chinese Physics B ◽

10.1088/1674-1056/18/5/041 ◽

2009 ◽

Vol 18 (5) ◽

pp. 1979-1984 ◽

Cited By ~ 10

Author(s):

Liu Na-Na ◽

Song Ren-Bo ◽

Du Da-Wei

Keyword(s):

Thermodynamic Properties ◽

Elastic Constants ◽

First Principles ◽

First Principles Calculations

Download Full-text

Composition and temperature dependence of α2 phase decomposition in high Nb-containing lamellar γ-TiAl alloys: Experiments and first-principles calculations

Acta Materialia ◽

10.1016/j.actamat.2021.117419 ◽

2021 ◽

pp. 117419

Author(s):

Cheng-ren Dai ◽

Zhi-biao Yang ◽

Jian Sun ◽

Song Lu ◽

Levente Vitos

Keyword(s):

Temperature Dependence ◽

First Principles ◽

Phase Decomposition ◽

First Principles Calculations ◽

Tial Alloys ◽

Α2 Phase

Download Full-text

First principles investigation of the finite temperature dependence of the elastic constants of zirconium, magnesium and gold

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

A first-principles approach to finite temperature elastic constants

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

Lattice dynamics effects on finite-temperature stability of R 1−Fe (R = Y, Ce, Nd, Sm, and Dy) alloys from first principles

Measurement of elastic constants of monoclinic nickel-titanium and validation of first principles calculations

Pressure and temperature dependence of second-order elastic constants from third-order elastic constants in TMC (TM=Nb, Ti, V, Zr)

Thermal spin fluctuation effect on the elastic constants of paramagnetic Fe from first principles

FIRST-PRINCIPLES HIGH-PRESSURE ELASTIC AND THERMODYNAMIC PROPERTIES OF TANTALUM

Elastic constants and thermodynamic properties of Mg 2 Si x Sn 1− x from first-principles calculations

Composition and temperature dependence of α2 phase decomposition in high Nb-containing lamellar γ-TiAl alloys: Experiments and first-principles calculations

Export Citation Format