The Grüneisen Parameter of NaCl at High Pressures and Temperatures: a Molecular Dynamics Study

2005 ◽  
Vol 22 (2) ◽  
pp. 514-516 ◽  
Author(s):  
Cai Ling-Cang ◽  
Chen Qi-Feng ◽  
Cui Shou-Xin ◽  
Jing Fu-Qian
Author(s):  
K. Sunil ◽  
D. Ashwini ◽  
Vijay S. Sharma

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.


1979 ◽  
Vol 84 (B7) ◽  
pp. 3527-3531 ◽  
Author(s):  
R. Boehler ◽  
A. Skoropanov ◽  
D. O'Mara ◽  
G. C. Kennedy

2019 ◽  
Vol 97 (1) ◽  
pp. 114-116 ◽  
Author(s):  
A. Dwivedi

Expressions have been obtained for the volume derivatives of the Grüneisen parameter, which is directly related to the thermal and elastic properties of materials at high temperatures and high pressures. The higher order Grüneisen parameters are expressed in terms of the volume derivatives, and evaluated in the limit of infinite pressure. The results, that at extreme compression the third-order Grüneisen parameter remains finite and the fourth-order Grüneisen parameter tends to zero, have been used to derive a fundamental theorem according to which the volume derivatives of the Grüneisen parameter of different orders, all become zero in the limit of infinite pressure. However, the ratios of these derivatives remain finite at extreme compression. The formula due to Al’tshuler and used by Dorogokupets and Oganov for interpolating the Grüneisen parameter at intermediate compressions has been found to satisfy the boundary condition at infinite pressure obtained in the present study.


2008 ◽  
Vol 41 (5) ◽  
pp. 886-896 ◽  
Author(s):  
Ian G. Wood ◽  
Lidunka Vočadlo ◽  
David P. Dobson ◽  
G. David Price ◽  
A. D. Fortes ◽  
...  

The ability to perform neutron diffraction studies at simultaneous high pressures and high temperatures is a relatively recent development. The suitability of this technique for determiningP–V–Tequations of state has been investigated by measuring the lattice parameters of Mg1−xFexO (x= 0.2, 0.3, 0.4), in the rangeP < 10.3 GPa and 300 <T< 986 K, by time-of-flight neutron powder diffraction. Pressures were determined using metallic Fe as a marker and temperatures were measured by neutron absorption resonance radiography. Within the resolution of the experiment, no evidence was found for any change in the temperature derivative of the isothermal incompressibility, ∂KT/∂T, with composition. By assuming that the equation-of-state parameters either varied linearly or were invariant with composition, the 60 measured state points were fitted simultaneously to aP–V–T–xequation of state, leading to values of ∂KT/∂T= −0.024 (9) GPa K−1and of the isothermal Anderson–Grüneisen parameter δT= 4.0 (16) at 300 K. Two designs of simultaneous high-P/Tcell were employed during this study. It appears that, by virtue of its extended pressure range, a design using toroidal gaskets is more suitable for equation-of-state studies than is the system described by Le Godec, Dove, Francis, Kohn, Marshall, Pawley, Price, Redfern, Rhodes, Ross, Schofield, Schooneveld, Syfosse, Tucker & Welch [Mineral. Mag.(2001),65, 737–748].


2010 ◽  
Vol 24 (03) ◽  
pp. 331-341
Author(s):  
SHOUXIN CUI ◽  
LINGCANG CAI ◽  
HAIQUAN HU ◽  
ZIZHENG GONG ◽  
JIJUN ZHAO

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.


2010 ◽  
Vol 146-147 ◽  
pp. 1102-1107
Author(s):  
Ting Zhang ◽  
Meng Qiang Wu ◽  
Ming He ◽  
Jie Xiong ◽  
Song Chen

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.


1995 ◽  
Vol 59 (397) ◽  
pp. 597-605 ◽  
Author(s):  
Lidunka Vočadlo ◽  
Atul Patel ◽  
Geoffrey D. Price

AbstractWe review some of the most recent developments in classical and quantum mechanical molecular dynamics simulations, in particular as applied to Earth-forming phases at conditions prevalent in the Earth's deep interior. We pay special attention to the modelling of high pressures and temperatures, elucidating the problems associated with both the classical and quantum approaches in view of the empirical potentials required for the former, and the limitations of finite temperature calculations for the latter. We show the current status of such calculations for major phases such as MgSiO3 perovskite.


1993 ◽  
Vol 49 (s1) ◽  
pp. c427-c427
Author(s):  
S. M. Sharma ◽  
M. S. Somayazulu ◽  
S. K. Sikka ◽  
S. L. Chaplot ◽  
R. Chidambaram

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