稠密氦气辐射不透明度的实验研究

用二级氢气炮作为冲击压缩加载工具和多通道瞬态辐射高温计作为主要测量系统,测量了冲击压缩氦气等离子体的光辐亮度历史(初始温度293 K,初始压力为0.6 MPa和1.2 MPa两种).根据实测记录信号波形的有关特征量,计算得到了氦等离子体的光谱吸收系数κ(λ)和冲击压缩铝基板表面的光反射率R.结果发现:受冲击铝基板表面的光反射率～0.4(比其初始反射率0.8约降低一半),与Erskine的数据相同;对于光谱吸收系数的实测数据,本文目前未能给出合理的物理解释.     

Simulated Melting Curve of NaC1 up to 200 kbar

The melting curve of NaCI is studied up to 200 kbar by means of the shell-model molecular dynamics method, usiug massive shell core interaction potentials. The model for the interatomic interaction is shown to produce reasonable results at a wide range of pressures in bulk transitions. The pressure dependence of the melting curve of NaCl was calculated and the result was modified on the assumption of overheating due to the small system size and small time scale simulation. The final result is in good agreement with the corrected experimental values, accounting for melting mechanisms such as surface heating or superheating. Therefore, it is believed that bulk transition simulation at constant pressure indeed provides a useful tool for studying the melting transition.     

First-Principle-Based Calculations of the Hugoniot of Cu

The equation of state of face-centred-cubic (fcc) copper crystals at pressures up to 500 GPa and relative volume to 0.55 have been evaluated by using the full-potential linear muffin-tin orbital (FPLMTO) total-energy method combining with a mean-field model of the vibrational partition function. The mean-field is constructed from the sum of all the pair potentials between the reference atom and the others of the system. The calculated properties are in good agreement with the available shock-wave experimental measurements.     

第一性原理计算高压下金红石TiO2的结构不稳定性及热学性质

采用第一性原理计算研究了金红石TiO2结构在高压下的不稳定性及热力学性质. 计算的高压下结构参数和零压的声子色散曲线与实验数据十分吻合. 进一步模拟了在不同压力下的声子曲线,在压力下,声子曲线不断软化,？点附近的振动频率不断减小直至虚频,意味着结构的不稳定,根据计算的不同压力下的弹性常数获得了其力学不稳定性,结果表明金红石结构TiO2在压力高于17.7 GPa时变得不稳定. 根据准谐近似,获得了金红石TiO2结构的热力学性质,计算结果与现有的实验数据相一致。     

高温高压下NaCl热力学特性的分子动力学模拟

欲了解固体物理和地球内部特征就要弄清固体在高温高压的热力学特性，而碱金属卤化物的研究有利于在实验室难以接近的高温高压条件下建立金属氧化物的相转变模型。文中应用分子动力学方法模拟NaCl离子晶体的高压熔化、高温高压下热力学参数，如热容、等压体膨胀系数、等温体模量、Gruneisen参数等。     

ANALYTIC EQUATION OF STATE FOR GENERALIZED LENNARD-JONES SOLID INCLUDING LOWEST-ORDER ANHARMONIC AND CORRELATION CORRECTIONS*

Based on the cell model, the general formula for the free energy of solids is derived analytically with the lowest order anharmonic modification and correlation effect taken into account. Combining a method of summing over lattice sites, the analytic equation of state for generalized Lennard-Jones solid is derived. The calculations show that the agreement between theory and computer simulation is quite good and is significantly improved as compared with the numerical results in literature. The comparison of different effects shows the theory including all neighbors but only considering the lowest anharmonic and correlation effects may be a good and convenient approximation for practical solids. The approximation can be easily extended to the quantum case and other generalized potentials.     

考虑热效应的Vinet状态方程及其应用

 基于爱因斯坦模型将Vinet等人提出的关于金属固体的通用物态方程推广到包括热效应。采用最近邻普遍化Lennard-Jones势描述金属离子之间的有效配对相互作用,将每个离子的势能展开为离子位移的二阶泰勒级数,从而推导出爱因斯坦温度和Grüneisen常数的解析表达式,该表达式只与体积有关而与温度无关。推广方程包括的7个参数只有5个是独立的,在高于德拜温度时,只需要4个参数。对典型金属及两种非金属材料计算的结果与实验符合得很好。     

相场断裂方法发展概况

相场断裂方法自21世纪初开始发展以来,一直备受关注,在裂纹扩展模拟方面表现出了一定的特点,取得了一定的研究成果。本文分析了相场断裂方法较其他断裂模拟方法的优势,简单介绍了相场断裂方法的发展现状和发展趋势:目前脆性断裂相场方法已较为成熟,能够模拟诸多脆性断裂中的经典问题,在此基础上正在朝着解决多场耦合情况下的断裂问题发展,且也取得了一定的研究成果。最后,简单介绍了延性断裂相场方法的发展现状,提出在该方向进行深入研究的展望。     

在200 GPa冲击压强下铁是否会发生固-固相变？

 根据Grüneisen物态方程、Hugoniot内能守恒方程和最新发表的铁的热物理参数，计算了ε-(hcp)铁和液态铁的理论Hugoniot曲线。计算的Hugoniot曲线与最新修正的铁的实验数据[J Appl Phys, 2000, 88: 5496]在总体上符合很好，并且可以细分为两个部分：在约低于200 GPa的压强区，用ε-铁模型的计算结果与实验结果符合很好；在约高于260 GPa的压强区，用液态铁模型的计算结果与实验数据也符合得比较好；对介于200~260 GPa之间的压强区，则归属于由ε-铁向液态铁转变的混合相区。这意味着铁的Hugoniot曲线在约200 GPa处出现的微小偏折是由固-液相变引起的，从而否定了Brown [Geophy Res Lett, 2001, 28: 4339]提出的它是一次由ε-铁向另一个未知结构的某个固相铁的相转变的见解。     

高压下钨弹性和热力学性质的第一性原理研究

本文利用密度泛函理论研究了高压下bcc结构钨的弹性和热力学性质,计算得到钨的晶格常数、体弹模量以及其对压强的一阶偏导与实验值符合较好;在常压下弹性常数计算值与实验值符合较好的基础上,预测了其高压数据.针对钨的固相结构稳定性问题,根据力学稳定判断标准得到0~600 GPa范围内bcc结构是力学稳定的.此外,通过体模量和剪切模量的计算得到bcc结构钨在压力低于600 GPa时的力学性能表现为韧性.最后,基于准简谐德拜模型,成功预测了钨的热膨胀系数、等压热容、等容热容和熵随着压强和温度的变化关系,为钨及其合金的进一步设计及应用提供参考.