Thermal expansion tensors, Grüneisen parameters and phonon velocities of bulk MT2 (M = W and Mo; T = S and Se) from first principles calculations

RSC Advances ◽  
2015 ◽  
Vol 5 (24) ◽  
pp. 18391-18400 ◽  
Author(s):  
Yingchun Ding ◽  
Bing Xiao
Keyword(s):  
Thermal Expansion ◽  
Thermal Properties ◽  
First Principles ◽  
Harmonic Approximation ◽  
First Principles Calculations ◽  
Grüneisen Parameters ◽  
Phonon Spectra ◽  
Gruneisen Parameters

The thermal properties of 2H-MT2 (M = W/Mo, T = S/Se) structures are calculated using the quasi-harmonic approximation based on phonon spectra.

First-Principles Study of Structural and Thermal of α-Ni4N

2015 ◽  
Vol 817 ◽  
pp. 719-724 ◽  
Author(s):  
Hai Jun Hou ◽  
Hua Jun Zhu ◽  
Xiao Liang ◽  
Lin Hua Xie
Keyword(s):  
Thermal Expansion ◽  
Thermal Properties ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
First Principles ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Debye Method ◽  
Good Agreement

This paper reports a study on the structure and elastic properties of cubic α-Ni4N by performing first principles calculations within Generalized gradient approximation (GGA). The calculated lattice constant and elastic constants are in good agreement with the available experimental or theoretical value. The thermal properties including the bulk modulus, thermal expansion, Grüneisen parameter and Debye temperature have also been calculated within the quasi-harmonic Debye method.

Thermal Properties of β-Ga2O3 from First Principles

MRS Advances ◽  
2016 ◽  
Vol 1 (2) ◽  
pp. 109-114 ◽  
Author(s):  
Marco D. Santia ◽  
Nandan Tandon ◽  
J. D. Albrecht
Keyword(s):  
Thermal Conductivity ◽  
Heat Capacity ◽  
Thermal Expansion ◽  
Bulk Modulus ◽  
Harmonic Approximation ◽  
Boltzmann Transport ◽  
Grüneisen Parameters ◽  
Optical Modes ◽  
Gruneisen Parameters

ABSTRACTThe thermal conductivity, bulk modulus, thermal expansion and heat capacity for bulk β-Ga2O3 are calculated from lattice dynamics using both a quasi-harmonic approximation and an anharmonic force-constant approach involving a solution of the linearized Boltzmann transport equation. The role of anharmonicity in β-Ga2O3 is determined to be small, which leads to the weak volume dependence of the calculated thermal conductivity. The negligible anharmonic contribution to the overall thermal conductivity is consistent with both thermal expansion measurements and also with comparisons between the quasi-harmonic and anharmonic methods. Phonon-mode-dependent Grüneisen parameters are found to be weakly dependent on temperature. Negative values of the mode Grüneisen parameters are found for certain low energy optical modes, but their net effect on the overall thermal expansion is insignificant. Bulk modulus as well as heat capacity are also given and found to be in agreement with experimental results.

New Pt-based Superalloy System Designed from First Principles

2008 ◽  
Vol 1128 ◽  
Author(s):  
Vsevolod I. Razumovskiy ◽  
Eyvaz I. Isaev ◽  
Andrei V. Ruban ◽  
Pavel A. Korzhavyi
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Defect Formation ◽  
Alloy System ◽  
First Principles Calculations ◽  
Phonon Spectra ◽  
Ultrahigh Temperature ◽  
New Generation ◽  
Formation Energies ◽  
Temperature Applications

AbstractPt-Sc alloys with the γ-γ′ microstructure are proposed as a basis for a new generation of Pt-based superalloys for ultrahigh-temperature applications. This alloy system was identified on the basis of first-principles calculations. Here we discuss the prospects of the Pt-Sc alloy system on the basis of calculated elastic properties, phonon spectra, and defect formation energies.

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