Volume Dependence of Thermodynamic Properties for Solids at high Temperatures

2014 ◽  
Vol 69 (10-11) ◽  
pp. 532-538
Author(s):  
Guanglei Cui ◽  
Bai Fan ◽  
Zewen Zuo ◽  
Min Gu ◽  
Ruilan Yu
Keyword(s):  
Thermal Expansion ◽  
Sodium Chloride ◽  
Bulk Modulus ◽  
Grüneisen Parameter ◽  
Isothermal Bulk Modulus ◽  
Pressure Derivative ◽  
Gruneisen Parameter ◽  
Computing Model ◽  
Volume Dependence ◽  
Sodium And Potassium

AbstractA new computing model on the volume dependence of the product αKT of the thermal expansion coefficient α and the isothermal bulk modulus KT is proposed straightforward in this paper. Based on this revised formula, the volume dependence of Grüneisen parameter, entropy, Anderson-Grüneisen parameter, and first pressure derivative of bulk modulus, respectively, are thus investigated. The calculated results agree well with the previous work for magnesium oxide, sodium chloride, lithium, sodium, and potassium.

scholarly journals Higher order derivatives of bulk modulus of materials at infinite pressure

2016 ◽  
Vol 94 (8) ◽  
pp. 748-750 ◽  
Author(s):  
A. Dwivedi
Keyword(s):  
Bulk Modulus ◽  
Higher Order ◽  
Grüneisen Parameter ◽  
Third Order ◽  
Pressure Derivative ◽  
Basic Principles ◽  
Gruneisen Parameter ◽  
The Third ◽  
The Status ◽  
Derivatives Of

Pressure derivatives of bulk modulus of materials at infinite pressure or extreme compression have been studied using some basic principles of calculus. Expressions for higher order pressure derivatives at infinite pressure are obtained that are found to have the status of identities. A generalized formula is derived for the nth-order pressure derivative of bulk modulus in terms of the third-order Grüneisen parameter at infinite pressure.

Analysis of melting curves of MgO and LiF using the Lindemann law

2018 ◽  
Vol 32 (30) ◽  
pp. 1850339 ◽  
Author(s):  
K. Sunil ◽  
S. B. Sharma ◽  
B. S. Sharma
Keyword(s):  
Experimental Data ◽  
Equation Of State ◽  
Finite Difference ◽  
Bulk Modulus ◽  
Melting Temperature ◽  
Pressure Dependence ◽  
Grüneisen Parameter ◽  
Gruneisen Parameter ◽  
Melting Temperatures ◽  
Volume Dependence

We have determined the melting slopes as a function of pressure for MgO up to a pressure of 135 GPa, and for LiF up to a pressure of 100 GPa using the Lindemann law. Values of melting temperature have also been calculated from the melting slopes using Euler’s finite difference calculus method. It is found that the melting slope decreases continuously with the increase in pressure giving a nonlinear pressure dependence of the melting temperature. Values of bulk modulus and the Grüneisen parameter appearing in the Lindemann law of melting have been determined using the Stacey reciprocal K-primed equation of state and the Shanker reciprocal gamma relationship. The results for melting temperatures of MgO and LiF at different pressures are compared with the available experimental data. Values of melting temperatures at different pressures determined from the Al’tshuler relationship for the volume dependence of the Grüneisen parameter have also been included in the comparison presented.

Structural and Vibrational Properties of Manganese Sulfide

2013 ◽  
Vol 209 ◽  
pp. 186-189
Author(s):  
Brijmohan Y. Thakore ◽  
A.Y. Vahora ◽  
S.G. Khambholja ◽  
A.R. Jani
Keyword(s):  
Bulk Modulus ◽  
Density Functional ◽  
Local Density ◽  
Theoretical Calculations ◽  
Manganese Sulfide ◽  
High Symmetry ◽  
Isothermal Bulk Modulus ◽  
Pressure Derivative ◽  
Density Functional Perturbation Theory ◽  
Quantum Espresso

Structural properties of MnS have been studied using plane wave pseudopotential density functional theory as implemented in Quantum Espresso code. Local density approximation (LDA) along with ultrasoft pseudopotential has been used for total energy calculations. The calculated total energies are fitted to Murnaghan equation of state to calculate equilibrium lattice constant, isothermal bulk modulus and pressure derivative of isothermal bulk modulus for NaCl-type structure of MnS and compared with previous experimental and theoretical calculations and good agreement is achieved with those results. Phonon frequencies have also been derived for B1 phase of MnS along high symmetry directions using the density functional perturbation theory at ambient condition.

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