自由能方法与零压下Al的熔化温度

利用自由能方法的分子动力学模拟，计算了零压下Al的熔化温度.在计算液相自由能的过程中，采用勒纳-琼斯(LJ)液体作为参考系统，同时将计算结果与Mei和Davenport等人的计算结果进行了比较，计算结果表明：1)选用LJ参考系统使液相自由能的计算时间节省一半，并且不影响熔化温度的计算结果；2)采用不同的埋入原子势(EAM)的分子动力学模拟计算得到的熔化温度与实验值都存在偏差，而就金属Al而言，采用Cai等人的EAM势的熔化温度的计算结果比Mei和Davenport及Morris等人采用的势模型的结果略有改     

自由能方法与零压下Al的熔化温度

利用自由能方法的分子动力学模拟,计算了零压下Al的熔化温度.在计算液相自由能的过程中,采用勒纳-琼斯(LJ)液体作为参考系统,同时将计算结果与Mei和Davenport等人的计算结果进行了比较,计算结果表明：1)选用LJ参考系统使液相自由能的计算时间节省一半,并且不影响熔化温度的计算结果;2)采用不同的埋入原子势(EAM)的分子动力学模拟计算得到的熔化温度与实验值都存在偏差,而就金属Al而言,采用Cai等人的EAM势的熔化温度的计算结果比Mei和Davenport及Morris等人采用的势模型的结果略有改 关键词： 熔化温度 自由能方法 分子动力学模拟     

金属在冲击载荷作用下的熔化温度和压力的近似计算

目前,一般都是根据固体的某个熔化方程和 P-T(P为压力,T为温度)形式的冲击绝热线,来确定晶体在冲击熔化点的压力和温度.这种方法的缺点是计算烦杂.本文提出了一个假设的熔化条件,然后借助Gruneisen状态方程等关系式,导出了金属冲击熔化开始时的温度、压力等参数计算公式.尽管在     

纳秒尺度金属熔化相变数值模拟及实验验证

本文基于非均匀成核相变动力学理论和热传导方程研究了在极快速升温(10¹²K/s)条件下金属达到过热状态后发生熔化相变时,通过金属/光学窗口界面温度的演化历史研究了金属内部温度的变化情况.分析结果表明,当金属内部无熔化发生时,界面温度将很快达到平衡,此变化满足理想接触界面模型;而当金属内部有熔化发生时,界面温度受熔化速率的影响不能立即达到平衡而是经历了一个下降的弛豫过程.计算结果与实验观测结果进行比较后发现两者符合得较好,由此可以获得金属在高压下的熔化速率,熔化温度等相关信息.本文的研 关键词： 相变动力学 热传导 金属铁 冲击波     

高速气流作用下能量加载金属蜂窝板数值模拟

数值模拟研究了高速气流作用下能量加载金属蜂窝板温度场。针对金属蜂窝典型单元,构造了蜂窝核细观导热数值计算分析模型。采用流固耦合计算方法,使用两相流模型和凝固/熔化模型模拟气流对烧蚀物的剥蚀,较完整地模拟了能量加载金属蜂窝板的物理变化过程,计算得到了金属蜂窝板的温度分布以及烧蚀形貌。结果表明两相流方法能够较全面地模拟能量加载金属蜂窝板过程中的对流换热、熔化与凝固过程以及金属液体在气流冲刷下的动力学过程,能获得较为合理的物理图像。     

金属的冲击波温度测量（Ⅱ）──界面卸载近似

 利用辐射法测量金属材料的冲击波温度时,在金属样品/透明窗口界面上卸载引起的熔化对卸载终态的影响进行了探讨,提出了利用“过热”卸载模型计算由于卸载熔化对终态的影响及计算公式,并给出了几种典型压力下Fe/Al₂O₃及Fe/LiF界面在考虑卸载熔化后的温度、熔化质量分数及体积。     

液态金属和玻璃的若干研究进展

概述了液态金属和玻璃的的结构和性质研究的一些近期发展，如液态金属的原子间相互作用势和结构的普适性描述，二元液态合金的物理性质的计算和金属－－非金属转变的解释，以及玻璃的结构、熔化和弛豫的微观描述。     

金属钨熔化过程的分子动力学模拟

本文使用分子动力学方法对金属钨的熔化过程进行了数值模拟,分析了钨在熔化过程中的结构、系统内能变化以及表面熔化过程固-液界面变化情况,初步分析了表面熔化现象的机理。模拟过程采用嵌入原子模型(EAM)描述原子间相互作用,模拟结果表明,嵌入原子模型适合于计算固-液相变过程,表面熔化过程是由表面处最外层原子的不稳定性触发的。对于均匀熔化过程,晶体在4700 K下发生固-液相变;对于表面熔化过程,计算获得了不同温度(3800～4800 K)下的熔化速度,拟合出熔化速度公式,得到的表面熔化热力学熔点与已有实验结果基本符合。     

无氧铜冲击熔化温度的辐射法测量

 在发生冲击熔化的情况下，金属样品/窗口界面压力下的熔化温度与卸载温度数值相等，且十分接近于界面温度值。根据这一结论，利用二级轻气炮加载手段和光辐射法测温技术，用氟化锂（LiF）单晶作透明窗口，获得了110~140 GPa压力范围内无氧铜的熔化温度。实验表明，无氧铜的高压熔化温度数据与文献发表的无氧铜高压声速实验结果是一致的，铜的高压熔化规律可用Lindemann熔化定律近似描述。采用的熔化温度测量方法不必反演出冲击温度，简化了冲击熔化温度的数据处理方法，为金属冲击熔化温度测量提供了一种潜在的技术途径。     

一种新的熔化理论——位错运动的量子化模型

 本文提出了一种新的熔化理论，从位错运动的量子化模型出发导出了林德曼熔化定律，得到了与实验结果相符的熔点计算值。     

金属中空位的形成能

从固体的表面张力出发,求得空位的形成能。发现由这理论计算得到的空位形成能的数值与实验值符合,金属的空位形成能与自扩散激活能以及熔化温度各成正比关系,这些关系中之一表明,空位形成能与自扩散激活能的比值为0.43。另外,空位形成能也是原子序数的周期性函数。     

预处理对垃圾焚烧飞灰玻璃化的影响

在垃圾焚烧飞灰进行熔融玻璃化之前,先用磷酸盐或绿矾溶液对飞灰进行洗涤,研究这种化学稳定化预处理对飞灰玻璃固化效果的影响。结果表明当使用磷酸盐溶液或磷酸盐与绿矾(FeSO4·7H2O)溶液一起对飞灰进行预处理、并且磷酸盐用量达2g磷/kg干灰时,对飞灰的熔融玻璃化有良好的促进效果,经过预处理后的飞灰通过玻璃化过程可实现对所检测的Pb、Hg、As、Cd、Cr五种重金属的全部稳定化,并且在熔融过程中烟尘的产生和重金属的挥发得到有效抑制。     

Melting Curve of Iron: The Never-Ending Story?

For the better general understanding of melting behavior at high pressure, we investigated the influence of both crystallographic and electronic structure, and compressibility on melting temperatures for a large class of materials. In particular, we have established a large data base for melting of transition metals to megabar pressures. In general, bcc metals ( e.g. W, Ta, Mo, V, Cr) have very flat melting curves, and the initially steeper melting curves of fcc metals (Fe, Co, Ni) flatten significantly at high pressure. We also observed this trend for the more complicated alkaline earth, and rare earth metals. The flattening of the melting curves is due to the similarity of the solid and liquid structures and volumes. For iron there may exist an additional complication which may explain the reported results on both melting temperatures and structures. Due to the similarity in the free energies of its high pressure structures, these may coexist over a large pressure range. This phenomenon has been recently documented for noble gases with similar structures.     

Pressure effect on the melting point of alkali metals

The mean-square displacement of alkali metals is studied theoretically using our local Heine-Abarenkov-type model potential in the perturbational scheme. The temperature-dependent mean-square displacement of alkali metals decreases as function of the compressed volume. Lindemann's criterion for melting x_m, which is defined as the ratio of two times the root-mean-square displacement to the nearest-neighbour distance, is found to be nearly constant for five alkali metals. The volume effect on the melting temperature of alkali metals is studied by keeping x_m constant. The obtained melting curve increases as function of the compressed volume and are qualitatively in good agreement with the observed tendency for alkali metals.     

Vacancy formation and squashing during surface melting and the size effect on surface-induced melting of metals

On the basis of a vacancy-squashing model for melting that we developed recently, a vacancy formed in the premelting liquid-like-layer is proposed to be squashed at the instance of its formation, which will significantly facilitate vacancy formation. Accordingly, the temperature for surface-induced melting and its size dependence are quantitatively calculated. By comparing the calculated data with the reported experimental results for metals, we show that the present approach may potentially predict the size-dependent melting point of other metals.     

Calculating the melting curves by the thermodynamic data matching method: Platinum-group refractory metals (Ru,Os, and Ir)

A technique for reconstructing thermal properties, including the melting curve, of refractory metals based on the use of experimental data on caloric properties available up to the melting point and some regularities of the Debye–Grüneisen theory has been proposed. The calculation result is the consistent system of high-temperature thermal data, including the thermal expansion coefficient, solid-phase density, and volume jump upon melting. This technique was tried-out on refractory platinum-group metals based on experimental data on the enthalpy of the metals and confirmed by consistency with a thermodynamic calculation using shock-wave experiments and results obtained by the quantum molecular dynamics method.     

晶体生长角和凝固速率对贵金属电子束区域熔炼晶体生长的作用

基于电子束区域熔炼中熔区上力的平衡关系式, 计算获得了基座法、等径区熔法两种工艺下稳定成形熔区高度的表达式, 探讨了试样尺寸、晶体生长角和凝固速率等参数对六种贵金属稳定成形熔区高度的影响. 结果发现, 区熔相同尺寸试样时, 六种贵金属能够稳定成形熔区高度大小依次排序为 Ru> Pd> Ir> Pt> Ag> Au. 同时获得了这六种贵金属的晶体生长角在8.4°-10.7°之间, 而实际的晶体生长角与界面生长机制有关. 在基座法中, 连续生长机制所能支撑的熔区高度最小, 而等径区熔法中连续生长机制支撑的熔区高度大于位错生长机制和小面生长机制. 这三种晶体界面生长机制中连续生长方式对晶体生长角和区熔熔区高度影响较小, 有利于贵金属区熔单晶制备. 另外当凝固速率达到2.4 mm·min^-1, 位错和小面生长机制对区熔熔区高度的影响也变得很小, 预测的工艺参数与Ir和Ru单晶区熔实验报道结果基本符合.     

电子束辐照硬铝产生热击波及层裂的估算

 本文对LY-12铝受到强流低能相对论电子束辐照时产生的热击波及层裂效应进行了估算。在预估中等能量沉淀产生材料的动态响应时必须适当地考虑熔化过程。我们所用的状态方程是GRAY三相状态方程，它对熔化区域中的金属作了详细且在热力学上更为完善的描述。将计算值同实验结果进行比较表明，二者基本上是一致的。     

Mean field theory of melting

A simply microscopic theory of melting is presented and applied to derive Lindemans law for alkali metals and to estimate the melting density and temperature of a Coulomb solid.     

Melting temperature of metals under pressure

In the present study, a thermodynamic model is formulated to determine the melting temperature of metals with increasing pressure using an equation of state (EoS). The model is applied to determine the melting temperature of Cu, Au, Ag, Zn, Cd, In and Pb at high pressure. The model formulation is based on Goyal and Gupta EoS which follows Stacey's criteria and is valid in high pressure conditions and also it does not involve any adjustable parameter. The volume compression, bulk modulus and its first order pressure derivative is determined using the EoS with an increase in pressure. It is observed that melting temperature show increase with the increase in pressure, however, variation is not linear. The comparison of present computed results of melting temperature under pressure is done with the theoretical and experimental results available and good consistency between the compared results is observed. This study helps in understanding the quantitative effect of pressure on the melting behavior of metals. The melting temperature at high pressures can also be predicted using the present formalism.