MELTING BEHAVIOR AND THE GRÜNEISEN PARAMETER OF NaCl AT HIGH PRESSURE: A MOLECULAR DYNAMICAL STUDY

2010 ◽  
Vol 24 (03) ◽  
pp. 331-341
Author(s):  
SHOUXIN CUI ◽  
LINGCANG CAI ◽  
HAIQUAN HU ◽  
ZIZHENG GONG ◽  
JIJUN ZHAO
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Pressure Range ◽  
Melting Curve ◽  
Pair Potential ◽  
Melting Behavior ◽  
Grüneisen Parameter ◽  
Dynamical Study ◽  
Gruneisen Parameter ◽  
Approximate Power

The improved Tosi–Fumi pair potential has been employed to simulate the melting behavior and Grüneisen parameters of sodium chloride ( NaCl ) using molecular dynamics (MD) method at constant volume. The melting curve of NaCl is compared with the experimental data and other calculations in a pressure range from 0 to 144 GPa. The simulated results validate the amount of 20% superheating of the NaCl solid and yield an approximate power law dependence of the Grüneisen parameter (γ) on compression γ = γ0(V/V0)q, with q ≈ 1.078, in the temperature range from 298 to 1073 K and pressure range from 0 to 60 GPa.

Pressure dependence of the Grüneisen parameter and melting temperature of some metals

2021 ◽  
pp. 2150255
Author(s):  
K. Sunil ◽  
D. Ashwini ◽  
Vijay S. Sharma
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Equation Of State ◽  
Pressure Dependence ◽  
High Pressures ◽  
Grüneisen Parameter ◽  
Thermal Equation ◽  
Gruneisen Parameter ◽  
Melting Temperatures ◽  
Volume Dependence

We have used a method for determining volume dependence of the Grüneisen parameter in the Lindemann law to study the pressure dependence of melting temperatures in case of 10 metals viz. Cu, Mg, Pb, Al, In, Cd, Zn, Au, Ag and Mn. The reciprocal gamma relationship has been used to estimate the values of Grüneisen parameters at different volumes. The results for melting temperatures of metals at high pressures obtained in this study using the Lindemann law of melting are compared with the available experimental data and also with the values calculated from the instability model based on a thermal equation of state. The analytical model used in this study is much simpler than the accurate DFT calculations and molecular dynamics.

A Study and Comparison of Calculating Grüneisen Parameter Using Different Methods

2010 ◽  
Vol 146-147 ◽  
pp. 1102-1107
Author(s):  
Ting Zhang ◽  
Meng Qiang Wu ◽  
Ming He ◽  
Jie Xiong ◽  
Song Chen
Keyword(s):  
Experimental Data ◽  
High Pressures ◽  
Measured Data ◽  
Grüneisen Parameter ◽  
Gruneisen Parameter

Some attempts for getting Grüneisen parameter are discussed. After comparing, the Grüneisen parameter got from Grüneisen EOS and Vinet EOS is consistent with the experimental data. However, we are not sure which method can describe the behavior of the Grüneisen parameter good under high pressures, because of the lack of directly measured data for Grüneisen parameter under high pressures. So, the technology for directly measuring Grüneisen parameter should be developed for clarifying this problem by experiments.

Melting curves of Cu, Pt, Pd and Au under high pressures

2016 ◽  
Vol 30 (05) ◽  
pp. 1650013 ◽  
Author(s):  
Baoling Zhang ◽  
Baowen Wang ◽  
Qingxin Liu
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
High Pressures ◽  
Melting Curve ◽  
Interaction Forces ◽  
Metal Atoms ◽  
Melting Curves ◽  
Simulation Results ◽  
Dynamics Method ◽  
Good Agreement

Melting curves of Cu, Pt, Pd and Au were calculated via the molecular dynamics method in the temperature range of [Formula: see text]1000–5000 K. The simulation results were compared with the recent high pressure experimental data reported by Errandonea, and the obtained melting curves of Cu, Pt and Au were all in good agreement with his results. For Pd, there were some differences between the obtained melting curve and the experimental data and these differences increased with decreasing temperature to about 7 GPa at 2000 K. The effects of the interaction forces between metal atoms at high atomic densities on the pressure of the system were analyzed. It was found that the pressure in metals predominantly depends on the interaction forces between atoms at high atomic densities. In addition, expressions for melting pressure as a function of temperature have been obtained by fitting the simulation results.

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.

Thermoelastic parameters of crystals

1984 ◽  
Vol 62 (2) ◽  
pp. 109-114 ◽  
Author(s):  
V. B. L. Mehrotra ◽  
R. M. Misra ◽  
Ram Singh ◽  
D. D. Shukla ◽  
M. N. Sharma ◽  
...  
Keyword(s):  
Experimental Data ◽  
Temperature Variation ◽  
Theoretical Estimate ◽  
Pressure Variation ◽  
Potential Functions ◽  
Ionic Crystals ◽  
Grüneisen Parameter ◽  
Gruneisen Parameter ◽  
Realistic Potential ◽  
Interaction Approach

The parameters C1 = [∂(1/KT)/∂P]T, which describes the pressure variation of the compressibility, δT, the isothermal Anderson–Grüneisen parameter, and mT = (∂ ln KT/∂T)P, which describes the temperature variation of the compressibility, have been investigated for some face-centred cubic (f.c.c.) and body-centred cubic (b.c.c.) types of ionic crystals using a central force, rigid-ion interaction approach employing fewer approximations than has been usual heretofore. A theoretical estimate of these parameters is made by using thermodynamic relationships, including the expression for the parameter q that describes the volume variation of the Grüneisen parameter, and choosing a few modified and realistic potential functions. The results compare well with the available experimental data and exhibit an essential improvement over other theoretical determinations.

The Grüneisen parameter, the melting curve and the adiabatic gradient for mantle and core

1980 ◽  
Vol 22 (3-4) ◽  
pp. iv ◽  
Author(s):  
V.N. Zharkov ◽  
I.Ja. Zasursky ◽  
V.P. Trubitsyn ◽  
I.A. Tsarevskii
Keyword(s):  
Melting Curve ◽  
Grüneisen Parameter ◽  
Gruneisen Parameter
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