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 Колебательные и тепловые свойства оксианионных кристаллов

2018 ◽  
Vol 60 (3) ◽  
pp. 565
Author(s):  
Д.В. Корабельников
Keyword(s):  
Heat Capacity ◽  
Thermal Expansion ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Density Functional ◽  
Functional Theory ◽  
Atomic Orbitals ◽  
Thermodynamic Potentials ◽  
Intramolecular Vibrations ◽  
Ir And Raman

AbstractThe vibrational and thermal properties of dolomite and alkali chlorates and perchlorates were studied in the gradient approximation of density functional theory using the method of a linear combination of atomic orbitals (LCAO). Long-wave vibration frequencies, IR and Raman spectra, and mode Gruneisen parameters were calculated. Equation-of-state parameters, thermodynamic potentials, entropy, heat capacity, and thermal expansion coefficient were also determined. The thermal expansion coefficient of dolomite was established to be much lower than for chlorates and perchlorates. The temperature dependence of the heat capacity at T > 200 K was shown to be generally governed by intramolecular vibrations.

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

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.

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.

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 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.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

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