Structural and elastic properties of KBr at high pressure and high temperature

To study phase transition and elastic properties at high pressures and high temperatures, we have developed a realistic interaction potential model (RIPZ_pe) including temperature effects. This model is completely suitable for explaining the inter-atomic interaction involved at high temperature and high pressure as it includes the three-body interaction (TBI) and zero point energy effects. The phase transition of KBr crystal at high pressure and high temperatures including the TBI is done for the first time. We have estimated the phase transition pressures, volume collapses and elastic behaviour at various high pressure and high temperatures by RIPZ_pe approach and the results found are well suited with available experimental data.     

High-pressure equation of state for solid krypton from interatomic potentials

The pressure-volume isotherm for krypton at 300 K is evaluated by the Monte Carlo method using pair and three-body potentials. The pair potentials used are that of Aziz and Slaman and a slightly modified version of their potential which gives better agreement with high-energy scattering data. The three-body potentials considered are the Axilrod-Teller interaction and the first-order three-body exchange interaction as parametrized by Loubeyre. The results are compared with recent measurements at pressures up to 300 kbar and the implications of the comparison are discussed. The best agreement with experiment is found using the Axilrod-Teller interaction as the only many-body interaction, indicating that the three-body exchange interaction is to a large extent canceled by higher many-body interactions, at least in the highly symmetrical environment of the crystal.This paper is dedicted to Howard Reiss on the occasion of his 66th birthday.     

Temperature and pressure behaviour of narrow-gap semiconductors including galena

The structural high pressure and temperature investigation of narrow-gap semiconductors (lead chalcogenides) has been performed in the present article. A realistic approach for room temperature and high temperature study of narrow-gap semiconductors has been used. It is examined that the present compounds are more stable in NaCl-phase and they transform to CsCl-phase at high pressure. In the present article, the phase transition pressures and volume collapses of lead chalcogenides have been investigated at room and high temperatures. Phase transition pressures have been reported at high temperature range from 0 to 1200 K. Elastic and anharmonic constants have also been reported at room temperature. A structural study of the narrow-gap semiconductors have been carried out using the realistic model including temperature effect. The temperature and pressure behaviour of elastic constants for the present compounds have also been discussed. Furthermore, various mechanical and thermo dynamical properties like modulus of elasticity, Debye temperatures etc. are also presented.     

High temperature and pressure thermodynamics of strontium: A macroscopic approach

Close proximity of d-bands (above) to the Fermi level (E _F) makes the heavy alkaline earth metals (Ca, Sr and Ba) fairly sensitive to external influences like temperature and pressure. Softening of some of the phonon modes at high temperatures and/or pressures implies that anharmonic effects can play an important role in determining lattice dynamics and related properties. In the conventional approach, phonon density of states (p-dos) have to be calculated at each volume to compute free energy and thereby the other thermodynamic properties, which is computationally quite demanding. Using an alternative technique, the mean-field potential (MFP) approach was combined with the relatively soft local pseudopotential to obtain the free energy at different temperatures and pressures. The results for phonon frequency shifts at finite temperatures using the MFP approach and those calculated from p-dos within the quasiharmonic approximation are very similar. This validates the use of the MFP approach coupled with the local pseudopotential to estimate vibrational response of the system at high-temperature and high-pressure environments. The present scheme was used to study various thermophysical properties for elemental strontium at elevated temperatures and pressures, including the high-pressure melting curve and temperature along the shock Hugoniot. Computed results are affirmatively compared and analyzed with other reported data. The present scheme completely bypasses traditional cumbersome calculations, and it is computationally convenient yet accurate.     

热核物质中基态关联修正下的单核子势和核子有效质量

以有限温度Brueckner-Hartree-Fock(BHF)方法为基础，利用质量算子的空穴线展开，计算了不同温度和密度下的核物质中单核子势和核子有效质量，特别是研究和讨论了基态关联效应和三体核力贡献对热核物质中单核子势的影响. 研究表明，基态关联和三体核力对单核子势的密度和温度依赖性均有重要影响. 基态关联导致的重排修正具有排斥性，大大减弱了低动量区域单核子势的吸引性，而且基态关联效应对单核子势的贡献随密度增大而增强，随温度升高而减弱. 三体核力对基态关联的影响是导致单核子势中重排项贡献减小. 在高密 关键词： 有限温度BHF方法 质量算子空穴线展开 重排修正 单核子势 有效质量     

Pressure-induced phase transition and stability of EuO and EuS with NaCl structure

We have predicted the phase transition pressures and corresponding relative volume changes of EuO and EuS having NaCl-type structure under high pressure using three-body interaction potential (TBIP) approach. In addition, the conditions for relative stability in terms of modified Born criterion has been checked. Our calculated results of phase transitions, volume collapses and elastic behaviour of these compounds are found to be close to the experimental results. This shows that the inclusion of three-body interaction effects makes the present model suitable for high pressure studies.      

Critical Temperature of Lequid-gas Phase Transition for Hot Nuclear Matter and Three-body Force Effect

The finite temperature Brueckner-Hartree-Fock (FTBHF) approach is extended by introducing a microscopic three-body force. Within the extended approach, the three-body force effects on the equation of state of hot nuclear matter and its temperature dependence have been investigated. The critical properties of the liquid-gas phase transition of hot nuclear matter have been calculated. It is shown that the three-body force provides a repulsive contribution to the equation of state of hot nuclear matter. The repulsive effect of the three-body force becomes more pronounced as the density and temperature increase and consequently inclusion of the three-body force contribution in the calculation reduces the predicted critical temperature from about 16MeV to about 13MeV. By separating the contribution originated from the 2σ-exchange process coupled to the virtual excitation of a nucleon-antinucleon pair from the full three-body force, the connection between the three-body force effect and the relativistic correction from the Dirac-Brueckner-Hartree-Fock has been explored. It turns out that the contribution of the 2σ-NN part is more repulsive than that of the full three-body force and the calculated critical temperature is about 11MeV if only the 2σ-NN component of the three-body force is included which is lower than the value obtained in the case of including the full three-body force and is close to the value predicted by the Dirac-Brueckner-Hartree-Fock (DBHF) approach. Our result provides a reasonable explanation for the discrepancy between the values of critical temperature predicted from the FTBHF approach including the three-body force and the DBHF approach.     

Coherence of Disordered Bosonic Gas with Two-and Three-Body Interactions

We theoretically and numerically investigate the coherence of disordered bosonic gas with effective two-and three-body interactions within a two-site Bose-Hubbard model.By properly adjusting the two-and three-body interactions and the disorder,the coherence of the system exhibits new and interesting phenomena,including the resonance character of coherence against the disorder in the purely two-or three-body interactions system.More interestingly,the disorder and three-body interactions together can suppress the coherence of the purely three-body interactions system,which is different from the case in which the disorder and two-body interactions together can enhance the coherence in certain values of two-body interaction.Furthermore,when two-or threebody interactions are attractive or repulsive,the phase coherence exhibits completely different phenomena.In particular,if two-or three-body interactions are attractive,the coherence of the system can be significantly enhanced in certain regions.Correspondingly,the phase coherence of the system is strongly related to the effective interaction energy.The results provide a possible way for studying the coherence of bosonic gas with multi-atoms' interactions in the presence of the disorder.     

An analysis of pressure-induced phase transition and elastic properties of neodymium monopnictides

We have predicted the phase transition pressures and corresponding relative volume changes of two neodymium monopnictides (NdAs and NdSb) having NaCl-type structure at ambient conditions, using an improved interaction potential model (IIPM) approach. Both the compounds have been found to undergo from their initial NaCl(B1) phase to a body centered tetragonal (BCT) phase at high pressure. Our calculated results of phase transitions, volume collapses and elastic behavior of these compounds are found to be close to the experimental results. This shows that the inclusion of the three-body interaction and polarizability effect makes the present model suitable for high pressure studies.     

Thermal expansivity and bulk modulus of ZnO with NaCl-type cubic structure at high pressures and temperatures

The thermal expansivity and bulk modulus of ZnO with NaCl-type cubic structure were estimated by using the constant temperature and pressure molecular dynamics technique with effective pair potentials which consist of the Coulomb, dispersion, and repulsion interaction at high pressures and temperatures. It is shown that the calculated thermodynamic parameters including linear thermal expansion coefficient, isothermal bulk modulus and its pressure derivative are in good agreement with the available experimental data and the latest theoretical results. At an extended pressure and temperature ranges, linear thermal expansion coefficient and isothermal bulk modus have also been predicted. The thermodynamic properties of ZnO with NaCl-type cubic structure are summarized in the pressure 0–150 GPa ranges and the temperature up to 3000 K.     

Analysis of structural properties of refractory compounds at high temperature and pressure using a potential model

In this paper we focused on the structural and elastic properties of four transition metal mononitrides (TMNs) (M=Ti, Nb, Hf and Zr) by using realistic three body interaction potential (RTBIP) model, including the role of temperature. These TMN compounds have been found to undergo NaCl (B1) to CsCl (B2) phase transition, at a pressure quite high as compared to other binary systems. We successfully obtained the phase transition pressures and volume changes at different temperatures. In addition, elastic constants of TMNs at different temperatures are discussed. The present theoretical results have been compared with the available experimental data and predictions of LDA theory.     

Pressure Induced Phase Transition in Sn1−xMn x Te*

We have investigated the pressure induced phase transition (B1 M B2) and other related properties of semimagnetic semiconductor (SMS) Sn 1 m x Mn x Te (0 h x h 0.70), using the three-body potential (TBP) approach. The lattice energy, according to this approach, consists of the long range Coulomb as well as three-body interaction and short range (SR) van der Waals (vdW) due to dipole-dipole interactions, and overlap repulsive interactions, effective up to the next nearest neighbours. The calculated phase transition pressure shows linear decrease as a function of Mn composition ( x ).     

Tunneling dynamics of a few bosons with both two-and three-body interactions in a double-well potential

We investigate the tunneling dynamics of a few bosons with both two-and three-body interactions in a doublewell potential. Uncorrelated tunneling of Rabi oscillation with the minimum period can happen only when the two-and three-body interactions satisfy a critical condition, i.e., the effective interaction energy is minimized. When the atomic interactions are slightly away from the critical condition in the weak interaction regime, the uncorrelated tunneling exhibits collapse-revival character. When the atomic interactions are strong and far away from the critical condition, the correlated tunneling with Rabi oscillation occurs. The tunneling period(the period of collapse-revival) increases(decreases) when the rate between the two-body and three-body interactions is away from the corresponding critical condition or when the number of bosons increases. Further, the tunneling properties are understood with the help of the energy spectrum of the system. Eventually, the effect of the initial configuration on the tunneling dynamics of a few bosons for both odd and even numbers of bosons is studied, which results in intriguing consequences.     

Phase transition,structural, mechanical and thermal properties of erbium pnictides under pressure

In this article, we have investigated the high-pressure structural phase transition of erbium pnictides (ErX; X?=?N, P and As). An extended interaction potential model has been developed (including the zero-point energy effect in three-body interaction potential model). Phase transition pressures are associated with a sudden collapse in volume. The phase transition pressures and associated volume collapses have been predicted successfully. The elastic constants, their combinations and pressure derivatives are also reported. The pressure behaviour of elastic constants, bulk modulus and shear modulus have been presented and discussed. Moreover, the thermophysical properties such as molecular force constant (f), infrared absorption frequency (υ ₀), Debye temperature (θ _D) and Grunneisen parameter (γ) have also been predicted.     

Ab initio shell model calculations with three-body effective interactions for p-shell nuclei

We present a qualitative improvement of the ab initio no-core shell model (NCSM) approach by implementing three-body interaction capability for p-shell nuclei. We report the first calculations using three-body effective interactions derived from realistic nucleon-nucleon potentials for 6Li, 8Be, and 10B and demonstrate that the use of three-body effective interactions speeds up the convergence of the NCSM approach. For 10B, we predict JpiT = 1(+)0 ground state, contrary to the experimental observation of 3(+)0, when the AV8(') potential is used, indicating the need for true three-body forces.     

The high-pressure melting curve of CaO

Shell-model molecular dynamics simulation has been performed to investigate the melting of the major Earth-forming mineral CaO at elevated temperatures and high pressures, based on thermal instability analysis. The interatomic potential is taken to be the sum of effective pair-wise additive Coulomb, van der Waals attraction, and repulsive interactions. It is shown that the simulated molar volume of CaO is successful in reproducing recent experimental data and our DFT-GGA calculations up to the core–mantle boundary pressure of 135 GPa. The pressure dependence of the simulated high pressure melting temperature of CaO is in good agreement with the results obtained from the Lindemann melting equation at a pressure of below 7 GPa. The extrapolated melting temperatures are in good agreement with the results obtained from Wang’s empirical model up to 60 GPa. The predicted high pressure melting curve, being very steep at lower pressures, rapidly flattens on increasing pressure. The thermodynamic properties of the rocksalt phase of CaO are summarized in the 0–135 GPa pressure range and for temperatures up to 9300 K.     

Study of high-pressure phase transition of CeTe and EuTe through three-body interaction potential approach

The high pressure phase transition of lanthanum monotellurides having NaCl-type (B₁) structure have been studied using three-body interaction potential (TBIP) approach. The potential model consists of long-range Coulombic, three-body interaction forces, short-range overlap repulsive forces operative up to next nearest neighbor ions, van der Walls interactions and zero point energy effects. To understand the effect of pressure on elastic constant and their combinations, they have also been studied. The Born stability criterion was also found to be fulfiled in the present study. Our calculated results of phase transitions, volume collapses and elastic behavior of these monotellurides are found to be close to the experimental results. This shows that the inclusion of three-body interaction effects makes the present model suitable for high-pressure studies.     

固氪物态方程的关联量子化学计算

运用多体展开理论和量子化学方法—–超分子单、双(三重)激发微扰处理耦合簇CCSD(T)方法,首次系统地计算了面心立方固氪在较宽(从晶格平衡位置到体积压缩率超过3倍)区间的两体、三体和四体相互作用对结合能和物态方程的贡献大小,包括Hartree-Fock自洽场项和范德瓦耳斯长程关联作用项;并与实验数据进行比较.结果表明,在考虑到两体、三体、四体相互作用能后,多体展开理论以及CCSD(T)方法对平衡位置结合能测量数据0—130 GPa整个研究区间的实验物态方程数据都做出令人满意的描述.     

Bose--Einstein Condensates with Two- and Three-Body Interactions in an Anharmonic Trap at Finite Temperature

The transition temperature, the depletion of the condensate atoms and the collective excitations of a Bose-Einstein condensation （BEC） with two- and three-body interactions in an anharmonic trap at finite temperature are studied in detail. By using the Popov version of the Hartree-Fock-Bogoliubov （HFB） approximation, an extended self-consistent model describing BEC with both two- and three-body interactions in a distorted harmonic potential at finite temperature is obtained and solved numerically. The results show that the transition temperature, the condensed atom number and the collective excitations are modified dramatically by the atomic three-body interactions and the distortion of the harmonic trap.