Theoretical Investigations on Elastic and Thermodynamic Properties of CdTe

2012 ◽  
Vol 534 ◽  
pp. 192-196
Author(s):  
Yu Hong Huang ◽  
Wan Qi Jie ◽  
Gang Qiang Zha
Keyword(s):  
Density Functional Theory ◽  
Heat Capacity ◽  
Thermal Expansion ◽  
Thermodynamic Properties ◽  
Density Functional ◽  
Debye Model ◽  
Extreme Conditions ◽  
Functional Theory ◽  
Opposite Case ◽  
Theoretical Investigations

The elastic and thermodynamic properties of CdTe are studied under a pressure up to 8GPa and at a temperature range of 0~900K, by density functional theory as well as quasi-harmonic Debye model. The calculated bulk modulus B and its derivative B' are consistent with the values fitted according to Debye model, which confirms the applicability of Debye model to CdTe. Heat capacity Cv , Grüneisen parameter and thermal expansion coefficient decrease with pressure, but increase with temperature. It is an opposite case for Debye temperature . The results may be instructive for CdTe to be applied in extreme conditions.

Study of Thermodynamic Properties of Superhard w-BC2N

2013 ◽  
Vol 750-752 ◽  
pp. 1141-1145
Author(s):  
Ai Ling Ding ◽  
Feng Li ◽  
Chun Mei Li ◽  
Jing Ao ◽  
Zhi Qian Chen
Keyword(s):  
Density Functional Theory ◽  
Heat Capacity ◽  
Thermodynamic Properties ◽  
Density Functional ◽  
Local Density ◽  
Density Functional Theory Method ◽  
Debye Model ◽  
Theory Method ◽  
Density Approximation ◽  
Functional Theory

We investigate the thermodynamic properties of superhard w-BC2N by using ab initio plane-wave pseudopotential density functional theory method within local density approximation (LDA). Through the quasi-harmonic Debye model, we investigate the thermodynamic properties of w-BC2N. The variation of the thermal expansion, the heat capacity and the Gruneisen parameter γ with pressure P and temperature T, and many other thermodynamic parameters of w-BC2N are obtained systematically.

scholarly journals Thermodynamics of technetium: reconciling theory and experiment using density functional perturbation analysis

2015 ◽  
Vol 44 (28) ◽  
pp. 12735-12742 ◽  
Author(s):  
Philippe F. Weck ◽  
Eunja Kim
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Heat Capacity ◽  
Thermal Expansion ◽  
Thermodynamic Properties ◽  
Perturbation Analysis ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Functional Theory ◽  
Theory And Experiment

The structure, lattice dynamics and thermodynamic properties of bulk technetium were investigated within the framework of density functional theory. The predicted thermal expansion and isobaric heat capacity are in excellent agreement with available experimental data.

Ab initio modelling of methane hydrate thermophysical properties

2016 ◽  
Vol 18 (15) ◽  
pp. 10320-10328 ◽  
Author(s):  
Z. M. Jendi ◽  
P. Servio ◽  
A. D. Rey
Keyword(s):  
Density Functional Theory ◽  
Heat Capacity ◽  
Thermal Expansion ◽  
Ab Initio ◽  
Thermal Expansion Coefficient ◽  
Elastic Constants ◽  
Thermophysical Properties ◽  
Methane Hydrate ◽  
Density Functional ◽  
Functional Theory

Using density functional theory, the second-order elastic constants, heat capacity, compressibility, and thermal expansion coefficient of methane hydrate were calculated.

scholarly journals Electronic and thermal properties of LuNi2B2C under pressure

2020 ◽  
Vol 48 (5-6) ◽  
pp. 469-479
Author(s):  
LILI LIU ◽  
YUHAN JIANG ◽  
LIWAN CHEN ◽  
YOUCHANG JIANG ◽  
YELU HE ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Heat Capacity ◽  
Thermal Expansion ◽  
Perturbation Theory ◽  
Thermal Properties ◽  
Density Functional ◽  
Constant Pressure ◽  
Functional Theory ◽  
Density Functional Perturbation Theory ◽  
Temperature And Pressure

The electronic and thermal properties of LuNi2B2C were studied by performing density-functional theory (DFT) and density functional perturbation theory (DFPT). No virtual frequencies appear on the phonon spectrum, indicating that LuNi2B2C is dynamically stable in the tetragonal structure up to 30 GPa. The density of states at Fermi energy EF is nonzero and falls on the sharp peak, which is why LuNi2B2C has a high superconducting temperature. Moreover, the temperature and pressure dependences of bulk modulus, heat capacity at constant pressure and thermal expansion coefficient in a wide temperature (0-900 K) and pressure (0-30 GPa) ranges are presented in this study.

scholarly journals Strain Conditions for the Inverse Heusler Type Fully Compensated Spin-Gapless Semiconductor Ti2MnAl: A First-Principles Study

Materials ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2091 ◽  
Author(s):  
Tie Yang ◽  
Liyu Hao ◽  
Rabah Khenata ◽  
Xiaotian Wang
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Debye Model ◽  
Pressure Effects ◽  
First Principles Calculation ◽  
Strain Condition ◽  
Functional Theory ◽  
Future Work

In this work, we systematically studied the structural, electronic, magnetic, mechanical and thermodynamic properties of the fully compensated spin-gapless inverse Heusler Ti2MnAl compound under pressure strain condition by applying the first-principles calculation based on density functional theory and the quasi-harmonic Debye model. The obtained structural, electronic and magnetic behaviors without pressure are well consistent with previous studies. It is found that the spin-gapless characteristic is destroyed at 20 GPa and then restored with further increase in pressure. While, the fully compensated ferromagnetism shows a better resistance against the pressure up to 30 GPa and then becomes to non-magnetism at higher pressure. Tetragonal distortion has also been investigated and it is found the spin-gapless property is only destroyed when c/a is less than 1 at 95% volume. Three independent elastic constants and various moduli have been calculated and they all show increasing tendency with pressure increase. Additionally, the pressure effects on the thermodynamic properties under different temperature have been studied, including the normalized volume, thermal expansion coefficient, heat capacity at constant volume, Grüneisen constant and Debye temperature. Overall, this theoretical study presents a detailed analysis of the physical properties’ variation under strain condition from different aspects on Ti2MnAl and, thus, can provide a helpful reference for the future work and even inspire some new studies and lead to some insight on the application of this material.

First-principle investigations on structural, elastic, electronic and thermodynamic properties of ScX3(X = Ir,Pd,Pt and Rh) under high pressure

2015 ◽  
Vol 29 (32) ◽  
pp. 1550201 ◽  
Author(s):  
Bao Chen ◽  
Santao Qi ◽  
Hongquan Song ◽  
Chuanhui Zhang ◽  
Jiang Shen
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
Density Functional ◽  
External Pressure ◽  
First Principle ◽  
Zero Temperature ◽  
Functional Theory ◽  
Change Trend ◽  
Experimental Values

In this paper, the structural, elastic, electronic and thermodynamic properties of [Formula: see text] and [Formula: see text] intermetallic compound are investigated using pseudopotential method based on density functional theory (DFT) under pressure. In this work, the calculated lattice constant and bulk modulus are in accordance with experimental values at zero temperature and zero pressure. The bulk modulus [Formula: see text], shear modulus [Formula: see text] and Young’s modulus [Formula: see text] for [Formula: see text] and [Formula: see text] increase with the increasing external pressure. It is noted that [Formula: see text] of investigated compound has the largest [Formula: see text], [Formula: see text] and [Formula: see text]. The results of [Formula: see text] and [Formula: see text] have the same change trend, but [Formula: see text] presents an irregular change for [Formula: see text] and [Formula: see text]. The density of states for [Formula: see text] and [Formula: see text] are investigated at 0, 30 and 50 GPa. In addition, the thermodynamic properties as a function of temperature at different pressure are also studied.

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