Molecular dynamics study for the melting curve of MgO at high pressure

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.     

低孔隙度疏松锡的高压声速与相变

为研究微孔洞对锡的高压相变的影响, 对含亚微米孔洞的疏松锡(疏松度m=1.01)进行了冲击加载-卸载实验. 利用DPS(Doppler pins system)测得了31.8-66.1 GPa冲击压力下疏松锡/LiF界面粒子的速度剖面, 获得了各压力下的纵波声速与体波声速, 给出了该疏松锡的冲击熔化起始压力约为49.1 GPa, 获得了各压力下的剪切模量与泊松比. 结合密实锡与疏松锡的高压纵波声速、体波声速与剪切模量, 界定密实锡的冲击熔化压力在53.5-62.3 GPa之间, 高于疏松锡的值, 表明微孔洞明显降低了冲击熔化压力. 对密实锡准确的冲击熔化压力值还需要进一步的实验数据. 测试的固态压力范围内的声速数据没有明显奇异点, 表明疏松锡没有类似密实锡的固态bcc 相变发生.     

金属Bi的卸载熔化实验研究

在火炮上利用金属铋(Bi)直接撞击单晶LiF窗口, 开展了金属Bi反向碰撞的冲击加载-卸载实验研究, 实验采用激光位移干涉测试系统, 获得了金属Bi在11—16 GPa压力范围内完整的卸载粒子速度剖面. 实验结果结合特征线方法计算表明, 金属Bi经冲击加载进入体心立方相, 并在11—16 GPa冲击压力作用下发生了卸载熔化, 界面粒子速度剖面的卸载拐点, 对应着金属Bi经冲击加载后发生的卸载熔化, 而这一结论同Cox的理论计算及一维流体力学程序计算结果基本一致. 本文报道的金属Bi卸载波剖面解读技术, 对于认识冲击加载下其他相似材料相变具有实用价值.     

Non-equilibrium melting of colloidal crystals in confinement

A novel and flexible experiment is reported for investigation of the non-equilibrium melting behaviour of model crystals made from charged colloidal spheres. In a slit geometry, polycrystalline material formed in a low salt region is driven by hydrostatic pressure up an evolving gradient in salt concentration and melts at large salt concentration. Depending on particle and initial salt concentration, driving velocity and the local salt concentration, complex morphologic evolution is observed. Crystal–melt interface positions and the melting velocity are obtained quantitatively from time-resolved Bragg and polarisation microscopic measurements. A simple theoretical model predicts the interface to first advance, then for balanced drift and melting velocities to become stationary at a salt concentration larger than the equilibrium melting concentration. It also describes the relaxation of the interface to its equilibrium position in a stationary gradient after stopping the drive in different manners. The influence of the gradient strength on the resulting interface morphology and a shear-induced morphologic transition from polycrystalline to oriented single crystalline material before melting are discussed.     

高压下钒的结构相变及熔化温度的第一性原理计算

本文基于第一性原理的密度泛函理论（DFT）和密度泛函微扰理论（DFPT）,优化计算出金属钒在不同压强下的晶体结构,以此来说明其发生的结构相变。最后利用晶体结构和能量的关系,直接导出钒在不同压强下的熔化温度。计算结果都与已有的结果进行了比较。     

Size-dependent melting of nanoparticles: Hundred years of thermodynamic model

Thermodynamic model first published in 1909, is being used extensively to understand the size-dependent melting of nanoparticles. Pawlow deduced an expression for the size-dependent melting temperature of small particles based on the thermodynamic model which was then modified and applied to different nanostructures such as nanowires, prism-shaped nanoparticles, etc. The model has also been modified to understand the melting of supported nanoparticles and superheating of embedded nanoparticles. In this article, we have reviewed the melting behaviour of nanostructures reported in the literature since 1909. This article is dedicated to Indian Institute of Science which is also celebrating its centenary this year.     

Solid-to-molecular-orientational-hexatic melting induced by local environment determined defect proliferations

Two-dimensional (2D) melting is a fundamental research topic in condensed matter physics, which can also provide guidance on fabricating new functional materials. Nevertheless, our understanding of 2D melting is still far from being complete due to existence of possible complicate transition mechanisms and absence of effective analysis methods. Here, using Monte Carlo simulations, we investigate 2D melting of 60° rhombs which melt from two different surface-fully-coverable crystals, a complex hexagonal crystal (cHX) whose primitive cell contains three rhombs, and a simple rhombic crystal (RB) whose primitive cell contains one rhomb. The melting of both crystals shows a sequence of solid, hexatic in molecular orientation (H^mo), and isotropic phases which obey the Berezinskii-Kosterlitz-Thouless-Halperin-Nelson-Young (BKTHNY) theory. However, local polymorphic configuration (LPC) based analysis reveals different melting mechanisms: the cHX-H^mo transition is driven by the proliferation of point-like defects during which defect-associated LPCs are generated sequentially, whereas the RB-H^mo transition is driven by line defects where defect-associated LPCs are generated simultaneously. These differences result in the observed different solid-H^mo transition points which are φ_A=0.812 for the cHX-H^mo and φ_A=0.828 for the RB-H^mo. Our work will shed light on the initial-crystal-dependence of 2D melting behavior.     

Thermodynamic and geometric framework of a （2＋ 1）-dimensional black hole with non-linear electrodynamics

The thermodynamic properties of a (2 + 1)-dimensional black hole with non-linear electrodynamics from the viewpoint of geometry is studied and some kinds of temperatures of the black hole have been obtained. Weinhold curvature and Ruppeiner curvature are explored as information geometry. Moreover, based on Quevedo's theory, the Legendre invariant geometry is investigated for the black hole. We also study the relationship between the scalar curvatures of the above several metrics and the phase transitions produced from the heat capacity.     

Digital imaging studies of submicron colloidal spheres confined into a single layer between two smooth glass plates: Two dimensional melting

Digital imaging is used to study the particle positions and trajectories of a layer of highly charged 0.3 μm diameter polystyrene spheres in water suspension, rigidly confined into two-dimensions between two smooth glass plates. As the in-plane sphere density is varied, we find a two-stage melting transition in which we observe separate divergences in the orientational and translational order at different densities, separated by roughly 4%. The topological defect statistics are complex, but qualitatively consistent with the predictions of Halperin and Nelson.     

5种金属高压熔化曲线的理论计算

利用从头算法确定了基于对势的平均场模型中的未知势参数, 从而确定了势函数, 然后利用得到的势函数构建平均场, 进一步计算了5种金属材料 Al, Cu, Ni, Na, K在熔点处原子振动的自由体积. 计算的结果表明, 熔化曲线上原子振动的自由体积与原子晶胞体积之比是常数这一假设并不普遍适用; 对该假设修正后可以比较准确地计算材料的熔化曲线. 关键词： 高压熔化 自由体积理论     

Phase stability,mechanical and thermodynamic properties of orthorhombic and trigonal MgSiN2: an ab initio study

Structural stability and mechanical and thermodynamic properties of the orthorhombic and trigonal MgSiN₂ polymorphs (or-MgSiN₂ and tr-MgSiN₂) were investigated through density functional theory and quasi-harmonic Debye model (QHDM). Our calculations show that or-MgSiN₂ is energetically the stable polymorph at low pressure, in agreement with previous experimental and theoretical study. Under pressure, a crystallographic transition from the orthorhombic structure to the trigonal one occurs around 25, 17.45 and 19.05 GPa as obtained from the generalized gradient approximation of Perdew-Wang (GGA-PW91), the generalized gradient approximation parameterized recently by Perdew et al (GGA-PBEsol) and the local density approximation developed by Ceperley and Alder and parameterized by Perdew and Zunger (LDA-CAPZ), respectively. Single-crystalline and polycrystalline elastic constants and related properties, namely Vickers hardness, acoustic Grüneisen parameter, minimum thermal conductivity, isotropic sound velocities and Debye temperature, were numerically estimated for both or-MgSiN₂ and tr-MgSiN₂. We have showed that the hardness of tr-MgSiN₂ is comparable to that of the harder materials like c-BN and B₆O. Temperature and pressure dependencies of volume, bulk modulus, thermal expansion, Grüneisen parameter, heat capacities and Debye temperature were investigated using QHDM.     

First-principles calculations for transition phase and thermodynamic properties of GaAs

The transition phase of GaAs from the zincblende (ZB) structure to the rocksalt (RS) structure is investigated by ab initio plane-wave pseudopotential density functional theory method, and the thermodynamic properties of the ZB and RS structures are obtained through the quasi-harmonic Debye model. It is found that the transition from the ZB structure to the RS structure occurs at the pressure of about 16.3\,GPa, this fact is well consistent with the experimental data and other theoretical results. The dependences of the relative volume V/V₀ on the pressure P, the Debye temperature \Th and specific heat C_V on the pressure P, as well as the specific heat C_V on the temperature T are also obtained successfully.     

Theoretical curves in thermal analysis for the melting of binaries showing solid solution

The theoretical shape of the D.S.C. or D.T.A. thermograms for the melting of binary solutions has been determined from the basic equations of the corresponding calorimeters. The case of binary solutions with immiscible solid phases or with solid solutions is examined.     

Thermodynamic properties of 3C-SiC

In the present paper, we report on the results of various thermodynamic properties of 3C-SiC at high pressure and temperature using first principles calculations. We use the plane-wave pseudopotential density functional theory as im- plemented in Quantum ESPRESSO code for calculating various cohesive properties in ambient condition. Further, ionic motion at a finite temperature is taken into account using the quasiharmonic Debye model. The calculated thermody- namic properties, phonon dispersion curves, and phonon densities of states at different temperatures and structural phase transitions at high pressures are found to be in good agreement with experimental and other theoretical results.     

Thermodynamic model of crystallization and melting of small particles

The size dependence of the nanocrystal melting temperature has been investigated based on a nonequilibrium thermodynamics approach. An expression has been derived for the melting temperature that, contrary to the classical Tomson formula, takes into account the metastable character of the crystal nucleus-melt shell equilibrium. Quantitative estimations have been carried out for small spherical particles of aluminum, tin, and lead.     

由N-E-V分布及赝势法研究弱磁场中弱相互作用费米子气体的热力学性质

基于低温下量子系统的相关实验多是在体积、能量和粒子数都可变的外场束缚下进行的事实, 由体积、能量和粒子数可变的完全开放系统的统计分布(N-E-V分布)研究了弱磁场中弱相互作用费米系统的热力学性质. 首先求出了一般情况下由费米积分表示的内能和热容的解析表达式. 在此基础上, 又给出了在低温极限条件下内能与热容的解析表达式和数值计算结果, 并将N-E-V分布(粒子数密度变化)的结果与赝势法(粒子数密度不变)的结果进行了比较. 结果表明: N-E-V分布方法的计算结果总是补偿赝势法计算结果的过度偏差. 由N-E-V 分布方法所得结果最特异之处在于: 在低温条件下, 弱磁场中弱相互作用费米系统存在一相变温度t_c, 其正处于费米系统发生玻色-爱因斯坦凝聚(BEC)和费米原子形成库珀对的超流状态(BCS)相变及BEC-BCS跨越的温度范围内, 且不随反映弱相互作用大小和特征的散射长度a (a<0引力, a>0斥力)变化, 但随弱磁场的加强而降低, 即弱磁场可调节该相变温度. 磁场为零时, 相变温度最高, 为费米温度的0.184倍.     

Solidification of tin on quasicrystalline surfaces

A two-phase alloy of β-Sn and Al₆₃Cu₂₅Fe₁₂ quasicrystal produced by melt-spinning was annealed and aged to form various microstructures of tin in a quasicrystalline (QC) or microcrystalline (MC) matrix. The morphology and structure of the interfaces was studied by scanning and transmission electron microscopy and was related to melting and solidification behavior of tin studied by differential scanning calorimetry. In a MC matrix the tin phase occurred as nanoparticles and solidified with an undercooling of about 35°C. In a QC matrix, tin formed intergranular layers on faceted matrix grains. Tin showed multiple solidification peaks in undercooling ranging from 8°C to 43°C, indicating several distinct nucleation sites which compete with each other and are selected kinetically. The interfacial energy (depending on the structural state of the matrix) had a more dominating effect on the solidification of tin than the size, shape and the distribution of the tin particles. It was also concluded that solidification of tin is easier on quasicrystalline surfaces than on aluminum.     

Pb-Sn合金及Pb的热力学性质的第一性原理计算

本文基于第一性原理的密度泛函理论(DFT)和密度泛函微扰理论(DFPT)方法,利用虚晶近似的计算方法研究了Pb-Sn合金的晶格结构、电子能带、声子能带及热力学性质,并用晶格能量差可与达到熔化温度时的振动能量相当的固-液相变机理研究了熔化温度,同时与所计算Pb的所有结果进行了对比.     

Al、Cu、Ta高压熔化曲线的理论计算

由位错熔化理论和不同的静高压实验数据优化的体模量(B0)、剪切模量(G0)及它们对压力的一阶偏导数(B′0、G′0)值计算了Al、Cu、Ta的高压熔化曲线.理论计算的Al、Cu高压熔化曲线与静、动高压实验值较为吻合,Ta的理论高压熔化曲线与动高压实验结果一致,但与静高压实验结果相差较大.