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。     

Defects induced melting in alkali halides

In the present paper we study the pressure dependence of melting of NaCl and CsCl crystals. A formulation has been presented for the pressure dependence of melting temperature on the basis of the vacancy model using the expression for the pressure dependence of the volume of Schottky defects from the Roy-Roy equation of state. Values of pressure derivatives of melting temperature have been calculated at elevated pressures to determine the rate of change of melting temperature with increase in pressures using the data of vacancy formation energy and effective volume of Schottky defects. The vacancy model revised in the present study takes into account the variation of bulk modulus with pressure, whereas in the Ksiazek and Gorecki model, it was treated constant. Results for pressure derivative of melting temperature are calculated for the solids under study. The melting curves have also been obtained and found to compare well with results based on molecular dynamics simulation and experimental data reported in recent literature.     

缺陷对单壁碳纳米管熔化与预熔化的影响

利用分子动力学模拟研究了具有几种常见缺陷的单壁碳纳米管的熔化与预熔化性质. 研究结果表明, 类似于纳米颗粒和聚合物, 碳纳米管发生熔化时的Lindemann指数为003, 远低于晶体熔化的判据01—015 使用Lindemann指数, 得出标准碳纳米管的熔化温度为4800K左右, 而带缺陷的碳纳米管的熔化总是从缺陷处开始, 并且缺陷会影响碳纳米管局部的熔化温度, 导致局部预熔化. Stone-Wales缺陷在2600K引起碳纳米管的局部熔化,空位缺陷导致的局部熔化温度在3200K, 而具有硅替位缺陷的碳纳米管在3800K以下具有很好的热稳定性. 关键词： 熔化 预熔化 缺陷 碳纳米管     

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     

Theory of melting,vacancy model

A theory of melting based on vacancy model is formulated. The polymer solution theory is used for derivation of the melting equation for a two-species model of melting solid. Under simplifying assumptions the analysis leads to a simple correlation betweenT _m and 〈v〉, the average energy of interaction between the vibrating atoms. Pseudopotential method is used for calculating 〈v〉 for the alkali metals lithium, sodium, potassium and rubidium at temperatureT _m. The calculated values ofT _m〈v〉 are in accord with those expected from our model. Application to the high pressure melting curves of solids is also discussed.     

A Lennard—Jones embedded—atom potential and its application to the study of melting

The nearest-neighbour Lennard-Jones potential from the embedded-atom method is extended to a form that includes more than nearest neighbours.The model has been applied to study melting with molecular dynamics.The calculated melting point,fractional volume change on melting,heat of fusion and linear coefficients of thermal expansion are in good agreement with experimental data.We have found that the second and third neighbours influence the melting point distinctly.     

低孔隙度疏松铝的高压声速与冲击熔化

对含微孔洞疏松度m=1.04的疏松铝进行了冲击加载-卸载实验,利用DISAR(distance interferometer system for any reflector)测得了53至99 GPa五个冲击压力下疏松铝/LiF界面粒子速度波剖面,获得了各压力下的纵波声速和其中三个压力点的体波声速,确定出疏松铝的冲击熔化压力约为81 GPa,确定出高压下冲击熔化前的泊松比约为0.372.通过分析,微孔洞明显降低了冲击熔化压力,引起的非谐振效应明显,状态方程计算中考虑非谐效应,非谐因子l 关键词： 低孔隙度 疏松铝 声速 冲击熔化     

Theoretical study of a melting curve for tin

The melting curve of Sn has been calculated using the dislocation-mediated melting model with the `zone-linking method'. The results are in good agreement with the experimental data. According to our calculation, the melting temperature of γ -Sn at zero pressure is about 436~K obtained by the extrapolation of the method from the triple point of Sn. The results show that this calculation method is better than other theoretical methods for predicting the melting curve of polymorphic material Sn.     

铝、铜、铅压力熔化曲线的研究

 本文应用Vinet等人提出的温度T时的普适状态方程（UEOS），结合Guina等人提出的金属熔化模型，给出了计算金属的压力熔化曲线的方法，并就典型金属Al、Cu、Pb进行了实际计算，计算结果与实验符合较好。     

Investigating the vortex melting phenomenon in BSCCO crystals using magneto-optical imaging technique

Using a novel differential magneto-optical imaging technique we investigate the phenomenon of vortex lattice melting in crystals of Bi₂Sr₂CaCu₂O₈ (BSCCO). The images of melting reveal complex patterns in the formation and evolution of the vortex solid-liquid interface with varying field (H)/temperature (T). We believe that the complex melting patterns are due to a random distribution of material disorder/inhomogeneities across the sample, which create fluctuations in the local melting temperature or field value. To study the fluctuations in the local melting temperature/field, we have constructed maps of the melting landscape T _m(H, r), viz., the melting temperature (T _m) at a given location (r) in the sample at a given field (H). A study of these melting landscapes reveals an unexpected feature: the melting landscape is not fixed, but changes rather dramatically with varying field and temperature along the melting line. It is concluded that the changes in both the scale and shape of the landscape result from the competing contributions of different types of quenched disorder which have opposite effects on the local melting transition.     

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.     

金属Al表面熔化各向异性的分子动力学模拟

采用嵌入原子势,使用分子动力学方法对金属Al不同低指数晶面的表面熔化现象分别进行了模拟.分析了熔化过程中样品结构组态的变化.模拟结果表明对于不同的自由表面,表面熔化呈现出明显的各向异性行为.Al（110）面在低于熔点的温度之下发生预熔化;（111）与（001）面都出现过热现象.与（111）面不同,（001）面发生过热现象时表面原子层为类液层,而（111）面仍然保持很好的晶格结构,即预熔化的Al（001）面在高于熔点的温度下,仍可以在很长的时间内处于相对稳定的亚稳态.由模拟得到Al的热力学熔点为950 K左右,与实验值基本符合. 关键词： 分子动力学 表面熔化 过热     

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.     

面心立方金属的空穴松弛能和空穴形成能的计算

本文利用纯金属的Morse势计算了五种面心立方金属(Pb,Ag,Ni,Cu,Al)的空穴松弛能和空穴形成能。计算松弛能时,除了考虑原子重新分布外,还特别考虑了电子云重新分布所引起的效应。如此求得的松弛能分别为1.27—1.36,>1.73,1.93—2.29,1.52—1.84,>1.09eV,比没有考虑电子云重新分布求得的松弛能大一个多电子伏。这表明电子云重新分布对松弛能的贡献是很重要的。由于求得了比较合理的松弛能,因而找到了一种模型比较简单,充分考虑到松弛效应的、适合于计算所有立方金属空穴形成能的方法。最后,求得上述金属的空穴形成能分别为0.64—0.74,<1.22,1.78—2.15,1.52—1.85,<1.67eV,比实验值大一些;它给出了上述实际金属的合理的理论上限值。     

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     

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.     

纳米团簇熔化过程的分子动力学模拟

本文采用分子动力学结合嵌入原子多体势,模拟了不同半径的Ni纳米团簇的升温熔化过程,研究团簇尺寸对熔点和表面能的影响.模拟结果表明:团簇的熔点显著低于体材料的熔点.团簇熔化的过程首先是在团簇的表面出现预熔,然后向团簇内部扩展,直到整个团簇完全熔为液态.在模拟的纳米尺度范围内,团簇的熔点与团簇尺寸基本成线性关系.团簇的表面能随着团簇尺寸的增大而减小,而且表面能均高于体材料的表面能.     

MEAM势与Tersoff势比较研究——碳化硅熔化与凝固行为

运用分子动力学方法对比模拟研究了碳化硅的体熔化、表面熔化和晶体生长过程.分别采用MEAM 势和Tersoff势两种势函数描述碳化硅.结果表明:体熔化时,两种势函数描述的SiC的原子平均能量、 Lindemann指数和结构有序参数与温度的变化关系相似,但MEAM势对应的体熔点(4250 K)比Tersoff势(4750 K) 的要高.表面熔化时,两种势函数描述的SiC在相同的过热度下熔化速度相近;而在相同的温度条件下,MEAM 作用的SiC表面熔化速度更快.这是由于MEAM势SiC的热力学熔点(3338 K)低于Tersoff势SiC的热力学熔点 (3430 K)的缘故.两种势函数作用的SiC在晶体生长方面差异很大.MEAM势SiC的晶体生长速度与过冷度有关, 过冷度约为400 K时晶体生长速度最快.但Tersoff势SiC晶体却在过冷度为0—1000 K的范围内均不能生长. 综合考虑,MEAM势比Tersoff势能更好地描述碳化硅的熔化和凝固行为.     

Stages of melting of graphene model in two-dimensional space

Spontaneous melting of a perfect crystalline graphene model in 2D space is studied via molecular dynamics simulation. Model containing 10⁴ atoms interacted via long-range bond-order potential (LCBOP) is heated up from 50 to 8,450 K in order to see evolution of various thermodynamic quantities, structural characteristics and occurrence of various structural defects. We find that spontaneous melting of our graphene model in 2D space exhibits a first-order behaviour of the transition from solid 2D graphene sheet into a ring-like structure 2D liquid. Occurrence and clustering of Stone–Wales defects are the first step of melting process followed by breaking of C–C bonds, occurrence/growth of various types of vacancies and multi-membered rings. Unlike that found for melting of a 2D crystal with an isotropic bonding, these defects do not occur homogeneously throughout the system, they have a tendency to aggregate into a region and liquid phase initiates/grows from this region via tearing-like or crack-propagation-like mechanism. Spontaneous melting point of our graphene model occurs at T_m = 7,750 K. The validity of classical nucleation theory and Berezinsky–Kosterlitz–Thouless–Nelson–Halperin–Young (BKTNHY) one for the spontaneous melting of our graphene model in strictly 2D space is discussed.     

Thermodynamics of melting of lithium,potassium and rubidium at high pressures

Volume measurements of liquid and solid Li, K and Rb in the vicinity of their melting curves have been carried out using a piston piezometer method. From the experimental results the volume, entropy and internal energy changes upon melting of the metals are calculated. The obtained data are analyzed along with the results for Na and Cs.It is stated that the anomalies in the melting curves of K, Rb and Cs are most probably connected with a s-d electron transition.