First-principles calculations of the thermal expansion of metals

1997 ◽  
Vol 56 (13) ◽  
pp. 7767-7770 ◽  
Author(s):  
Andrew A. Quong ◽  
Amy Y. Liu
Keyword(s):  
Thermal Expansion ◽  
First Principles ◽  
First Principles Calculations

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.

scholarly journals Origin of the Giant Negative Thermal Expansion inMn3(Cu0.5Ge0.5)N

2012 ◽  
Vol 2012 ◽  
pp. 1-7 ◽  
Author(s):  
B. Y. Qu ◽  
H. Y. He ◽  
B. C. Pan
Keyword(s):  
Phase Transition ◽  
Thermal Expansion ◽  
Magnetic Phase Transition ◽  
First Principles ◽  
Magnetic Phase ◽  
Lattice Vibration ◽  
Negative Thermal Expansion ◽  
First Principles Calculations ◽  
Temperature Dependent ◽  
Thermal Expansion Property

The giant negative thermal expansion in the Ge-doped antiperovskite Mn3CuN compound is theoretically studied by using the first principles calculations. We propose that such a negative thermal expansion property is essentially attributed to the magnetic phase transition, rather than to the lattice vibration of the Ge-doped compound. Furthermore, we found that the doped Ge atoms in the compound significantly enhance the antiferromagnetic couplings between the nearest neighboring Mn ions, which effectively stabilizes the magnetic ground states. In addition, the nature of the temperature-dependent changes in the volume of the Ge-doped compound was revealed.

First-Principles Investigations on Structural, Elastic, and Thermodynamic Properties of Ce-La Alloys Under High Pressure

2014 ◽  
Vol 69 (1-2) ◽  
pp. 52-60
Author(s):  
Li-Qin Zhang ◽  
Yan Cheng ◽  
Zhen-Wei Niu ◽  
Guang-Fu Ji
Keyword(s):  
Heat Capacity ◽  
High Pressure ◽  
Thermal Expansion ◽  
Thermodynamic Properties ◽  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
Debye Model ◽  
First Principles Calculations ◽  
Charge Densities

The structural stability, thermodynamic, elastic, and electronic properties of cerium (Ce)- lanthanum (La) alloys were investigated for different Ce/La ratios under pressure by first-principles calculations using on-the-fly (OTF) pseudopotential and general gradient approximation (GGA). The ground-state properties of lanthanum and cerium obtained by minimizing the total energy agree favourably with other work.We derived the elastic constants, bulk modulus, and shear modulus of the La-Ce alloys for different Ce/La ratios. Using the quasi-harmonic Debye model, the thermodynamic properties of the La-Ce alloys including the thermal expansion coefficient α and heat capacity Cv are successfully obtained in the temperature range from 0 K to 1000 K. Furthermore, the electronic properties such as density of states and charge densities were also studied.

Anisotropic thermal expansion of SnSe from first-principles calculations based on Grüneisen's theory

2017 ◽  
Vol 19 (23) ◽  
pp. 15187-15193 ◽  
Author(s):  
Gang Liu ◽  
Jian Zhou ◽  
Hui Wang
Keyword(s):  
Thermal Expansion ◽  
First Principles ◽  
Negative Thermal Expansion ◽  
First Principles Calculations ◽  
Anisotropic Thermal Expansion

The thermal expansion of SnSe is calculated by first-principles calculations and negative thermal expansion is found along thecdirection.

scholarly journals Negative thermal expansion and electronic structure variation of chalcopyrite type LiGaTe2

RSC Advances ◽  
2018 ◽  
Vol 8 (18) ◽  
pp. 9946-9955 ◽  
Author(s):  
V. V. Atuchin ◽  
Fei Liang ◽  
S. Grazhdannikov ◽  
L. I. Isaenko ◽  
P. G. Krinitsin ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
Electronic Structure ◽  
Diffraction Analysis ◽  
First Principles ◽  
Cell Parameter ◽  
Negative Thermal Expansion ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
Structure Variation ◽  
X Ray

The LiGaTe2 crystals were grown by the Bridgman–Stockbarger technique and the cell parameter dependence on temperature in the range of 303–563 K was evaluated by the X-ray diffraction analysis and first principles calculations.

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