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The influence of boundaries on high pressure melting experiments  [PDF]
V. Sorkin,E. Polturak,Joan Adler
Physics , 2005, DOI: 10.1209/epl/i2006-10322-3
Abstract: At low pressure, free surfaces play a crucial role in the melting transition. Under pressure, the surface of the sample is acted upon by some pressure transmitting medium. To examine the effect of this medium on melting, we performed Monte Carlo simulations of a system of argon atoms in the form of a slab with two boundaries. We examined two cases, one with a soft and the other with a rigid medium at the boundaries. We found that in the presence of a rigid medium, melting resembles the mechanical lattice instability found in a surface-free solid. With a soft medium at the boundary, melting begins at the surface and at a lower temperature. The relevance of these results to experiment is discussed.
Molecular dynamics study for the melting curve of MgO at high pressure
Liu Zi-Jiang,Cheng Xin-Lu,Zhang Hong,Cai Ling-Cang,
刘子江
,程新路,张红,蔡灵仓

中国物理 B , 2004,
Abstract: Shell-model molecular dynamics method is used to study the melting temperatures of MgO at elevated temperatures and high pressures using interaction potentials. Equations of state for MgO simulated by molecular dynamics are in good agreement with available experimental data. The pressure dependence of the melting curve of MgO has been calculated. The surface melting and superheating are considered in the correction of experimental data and the calculated values, respectively. The results of corrections are compared with those of previous work. The corrected melting temperature of MgO is consistent with corrected experimental measurements. The melting temperature of MgO up to 140GPa is calculated.
Isothermal bulk modulus and its first pressure derivative of NaCl at high pressure and high temperature

Song Ting,Sun Xiao-Wei,Liu Zi-Jiang,Li Jian-Feng,Tian Jun-Hong,

中国物理 B , 2012,
Abstract: The isothermal bulk modulus and its first pressure derivative of NaCl are investigated using the classical molecular dynamics method and the quasi-harmonic Debye model. To ensure faithful molecular dynamics simulations, two types of potentials, the shell-model (SM) potential and the two-body rigid-ion Born-Mayer-Huggins-Fumi-Tosi (BMHFT) potential, are fully tested. Compared with the SM potential based simulation, the molecular dynamics simulation with the BMHFT potential is very successful in reproducing accurately the measured bulk modulus of NaCl. Particular attention is paid to the prediction of the isothermal bulk modulus and its first pressure derivative using the reliable potential and to the comparison of the SM and the BMHFT potentials based molecular dynamics simulations with the quasi-harmonic Debye model. The properties of NaCl in the pressure range of 0-30 GPa at temperatures up to the melting temperature of 1050 K are investigated.
Microscopic origins of the anomalous melting behaviour of high-pressure sodium  [PDF]
Hagai Eshet,Rustam Z. Khaliullin,Thomas D. Kühne,J?rg Behler,Michele Parrinello
Physics , 2011, DOI: 10.1103/PhysRevLett.108.115701
Abstract: Recent experiments have shown that sodium, a prototype simple metal at ambient conditions, exhibits unexpected complexity under high pressure. One of the most puzzling phenomena in the behaviour of dense sodium is the pressure-induced drop in its melting temperature, which extends from 1000 K at ~30GPa to as low as room temperature at ~120GPa. Despite significant theoretical effort to understand the anomalous melting its origins have remained unclear. In this work, we reconstruct the sodium phase diagram using an ab-initio-quality neural-network potential. We demonstrate that the reentrant behaviour results from the screening of interionic interactions by conduction electrons, which at high pressure induces a softening in the short-range repulsion. It is expected that such an effect plays an important role in governing the behaviour of a wide range of metals and alloys.
Comment on 'Molybdenum at High Pressure and Temperature: Melting from Another Solid Phase'  [PDF]
C. Cazorla,D. Alfè,M. J. Gillan
Physics , 2008, DOI: 10.1103/PhysRevLett.101.049601
Abstract: There has been a major controversy over the past seven years about the high-pressure melting curves of transition metals. Static compression (diamond-anvil cell: DAC) experiments up to the Mbar region give very low melting slopes dT_m/dP, but shock-wave (SW) data reveal transitions indicating much larger dT_m/dP values. Ab initio calculations support the correctness of the shock data. In a very recent letter, Belonoshko et al. propose a simple and elegant resolution of this conflict for molybdenum. Using ab initio calculations based on density functional theory (DFT), they show that the high-P/high-T phase diagram of Mo must be more complex than was hitherto thought. Their calculations give convincing evidence that there is a transition boundary between the normal bcc structure of Mo and a high-T phase, which they suggest could be fcc. They propose that this transition was misinterpreted as melting in DAC experiments. In confirmation, they note that their boundary also explains a transition seen in the SW data. We regard Belonoshko et al.'s Letter as extremely important, but we note that it raises some puzzling questions, and we believe that their proposed phase diagram cannot be completely correct. We have calculated the Helmholtz and Gibbs free energies of the bcc, fcc and hcp phases of Mo, using essentially the same quasiharmonic methods as used by Belonoshko et al.; we find that at high-P and T Mo in the hcp structure is more stable than in bcc or fcc.
Ab initio investigation of the melting line of nitrogen at high pressure  [PDF]
Davide Donadio,Leonardo Spanu,Ivan Duchemin,Francois Gygi,Giulia Galli
Physics , 2010, DOI: 10.1103/PhysRevB.82.020102
Abstract: Understanding the behavior of molecular systems under pressure is a fundamental problem in condensed matter physics. In the case of nitrogen, the determination of the phase diagram and in particular of the melting line, are largely open problems. Two independent experiments have reported the presence of a maximum in the nitrogen melting curve, below 90 GPa, however the position and the interpretation of the origin of such maximum differ. By means of ab initio molecular dynamics simulations based on density functional theory and thermodynamic integration techniques, we have determined the phase diagram of nitrogen in the range between 20 and 100 GPa. We find a maximum in the melting line, related to a transformation in the liquid, from molecular N_2 to polymeric nitrogen accompanied by an insulator-to-metal transition.
Melting curve and fluid equation of state of carbon dioxide at high pressure and high temperature  [PDF]
Valentina M. Giordano,Frédéric Datchi,Agnès Dewaele
Physics , 2006, DOI: 10.1063/1.2215609
Abstract: The melting curve and fluid equation of state of carbon dioxide have been determined under high pressure in a resistively-heated diamond anvil cell. The melting line was determined from room temperature up to $11.1\pm0.1$ GPa and $800\pm5$ K by visual observation of the solid-fluid equilibrium and in-situ measurements of pressure and temperature. Raman spectroscopy was used to identify the solid phase in equilibrium with the melt, showing that solid I is the stable phase along the melting curve in the probed range. Interferometric and Brillouin scattering experiments were conducted to determine the refractive index and sound velocity of the fluid phase. A dispersion of the sound velocity between ultrasonic and Brillouin frequencies is evidenced and could be reproduced by postulating the presence of a thermal relaxation process. The Brillouin sound velocities were then transformed to thermodynamic values in order to calculate the equation of state of fluid CO$\_2$. An analytic formulation of the density with respect to pressure and temperature is proposed, suitable in the $P-T$ range 0.1-8 GPa and 300-700 K and accurate within 2%. Our results show that the fluid above 500 K is less compressible than predicted from various phenomenological models.
Effect of Refinement Process Condition and Sintering Property on the Low Melting Point Glass Powder by High-pressure Homogenization Technology
ZHANG Nian-Chun, XIONG Jun-Jun, DING En-Yong
无机材料学报 , 2012, DOI: 10.3724/sp.j.1077.2012.11573
Abstract: Using carboxymethyl cellulose (CMC) as an anti-settling agent of low melting point glass powder aqueous dispersion, the high-pressure homogenizer can refine glass powder particle to reduce their size. Different high-pressure homogenized time affected on glass powder’s particle size and the sintering property. Under the same pressure (50 MPa) a longer high-homogeneous time gets smaller particle size and narrows particle size distribution. And the softening temperature and sintering temperature are also lower. The results show that the high-pressure homogenizer techniques can be used to reduce the particle size of the glass powder, so that the softening temperature and sintering temperature will be lowered.
Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve  [PDF]
D. Alfe`,G. D. Price,M. J. Gillan
Physics , 2001, DOI: 10.1103/PhysRevB.65.165118
Abstract: {\em Ab initio} techniques based on density functional theory in the projector-augmented-wave implementation are used to calculate the free energy and a range of other thermodynamic properties of liquid iron at high pressures and temperatures relevant to the Earth's core. The {\em ab initio} free energy is obtained by using thermodynamic integration to calculate the change of free energy on going from a simple reference system to the {\em ab initio} system, with thermal averages computed by {\em ab initio} molecular dynamics simulation. The reference system consists of the inverse-power pair-potential model used in previous work. The liquid-state free energy is combined with the free energy of hexagonal close packed Fe calculated earlier using identical {\em ab initio} techniques to obtain the melting curve and volume and entropy of melting. Comparisons of the calculated melting properties with experimental measurement and with other recent {\em ab initio} predictions are presented. Experiment-theory comparisons are also presented for the pressures at which the solid and liquid Hugoniot curves cross the melting line, and the sound speed and Gr\"{u}neisen parameter along the Hugoniot. Additional comparisons are made with a commonly used equation of state for high-pressure/high-temperature Fe based on experimental data.
Pressure effect on the melting temperature  [PDF]
Jozsef Garai,Jiuhua Chen
Physics , 2009,
Abstract: Pressure-melting temperature relationship is proposed and tested against the experiments of metals (Pt and Al), salt (NaCl), and ceramic (MgO) with positive results. The equation contains one open parameter which remains constant for the investigated substances. The constant value of the parameter indicates that the presented equation for the melting curve might be the first one which does not contain any arbitrary constant which is left open to fit to the experiments.
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