铜原子纳米团簇热力学性质的分子动力学模拟研究

利用分子动力学模拟方法,研究了CuN(N=80,140,216,312,408,500,628和736)纳米团簇在热化和冷凝过程中结构和热力学性质的变化,模型采用的是Johnson的EAM作用势.模拟结果表明:铜团簇的熔点和凝固点随其尺寸线性增加,并逐渐向大块晶体靠拢;所有团簇的凝固点都低于熔点,出现凝固过程中的滞后现象;在熔点和凝固点附近,团簇都具有负热容特性,负热容是由相变前后团簇内部结构突变引起的.     

Calculation of the thermodynamic properties of copper by molecular dynamics simulation

It is shown that the thermodynamic characteristics of a system can be accurately described using many-body potentials of the interatomic interaction in molecular dynamics calculations. Original Russian Text ? O.V. Stepanyuk, D.B. Alekseev, A.M. Saletskii, 2009, published in Vestnik Moskovskogo Universiteta. Fizika, 2009, No. 2, pp. 115–116.     

大尺寸贵金属纳米团簇热力学性质的分子动力学模拟研究

采用分子动力学方法和原子嵌入势模拟了大尺寸金(n=1136～1556)、银(n=1088～1724)、铜(n=1000～1600)、铂(n=1004～1800)原子纳米团簇的熔化过程,得出了相应纳米团簇的势能随温度的变化曲线以及热容量随温度的变化曲线,研究了各种原子纳米团簇熔点与其团簇尺寸的关系.模拟结果表明团簇的熔点随团簇尺寸增大而升高,并逐渐向大块晶体靠拢.所有纳米团簇在熔化过程中在熔点附近都出现负热容现象,通过对团簇熔化前后结构的比较,分析了导致这种现象的原因.     

第十五届全国原子与分子物理学术会议:大尺寸贵金属纳米团簇热力学性质的分子动力学模拟研究

采用分子动力学方法和原子嵌入模型势模拟了大尺寸金（n=1136--1556）、银（n=1088--1724）、铜（n=1000--1600）、铂（n=1004--1800）原子纳米团簇的熔化过程,得出了相应纳米团簇的势能随温度的变化曲线以及热容量随温度的变化曲线,研究了各种原子纳米团簇熔点与其团簇尺寸的关系。模拟结果表明团簇的熔点随团簇尺寸增大而升高,并逐渐向大块晶体靠拢。所有纳米团簇在熔化过程中在熔点附近都出现负热容现象,通过对团簇熔化前后结构的比较研,分析了导致这种现象的原因。     

钝感高能炸药三氨基三硝基苯高温高压下热力学性质的分子动力学模拟研究

热力学性质是钝感高能炸药1, 3, 5-三氨基-2, 4, 6-三硝基苯(TATB)爆轰性质和安全性评估分析的重要参数. 由于结构的复杂性, TATB炸药尚缺乏系统的实验和理论计算结果. 结合全原子力场和分子动力学的方法, 本文系统研究了不同温度和压力条件下TATB的力学性质和热力学参数, 得到了弹性模量、德拜温度等随温度、压力的变化情况, 并与实验进行了对比分析. 结果表明: 在 0-50 GPa外部压力下, TATB晶体保持力学稳定, 弹性常数和弹性模量随压力升高而增大, 各向异性程度随压力升高而减小, 泊松比和延展性则受压力的影响较小; 随温度的升高, TATB的力学稳定性逐渐下降, 有发生力学失稳的可能, 各弹性常数随温度升高而逐渐减小, 各向异性程度也随之减小; TATB 的声速和德拜温度同样随着压力升高而增大, 平均声速从0 GPa下的1833 m/s, 增加到10 GPa 下的3143 m/s, 德拜温度由0 GPa下的254 K增加到10 GPa的587 K. TATB 热膨胀系数的计算表明, 在200-500 K 温度常压情况下, 其体热膨胀系数为35.9×10^-5 K^-1, 与实验数据符合较好.     

Evaluating the effect of different test parameters on the tensile mechanical properties of single crystal silver nanowires using molecular dynamics simulation

Nanowires show amazing mechanical properties with respect to their bulk counterpart owing to their very high specific surface and/or interface area and, thus, are widely studied among several researchers. But it is difficult to study the mechanical properties of nanowires at atomistic level, and computational tools provide the required solution. Molecular dynamics simulation studies were carried out in this work to evaluate the mechanical properties of single crystal silver nanowire subjected to tensile deformation under varying wire diameter (4–14 nm), test temperature (100–500 K), and strain velocity (1–6 Å/ps). The simulation were carried out in analogous to real experiment, and the engineering stress and strain were calculated from the simulation result of load and displacement data. The mechanical properties like yield strength and Young’s modulus were calculated from the engineering stress-strain curve. The effect of different test parameters like wire diameter, equilibration temperature, and strain velocity on the mechanical properties were also thoroughly investigated. The result shows that single crystal silver nanowire shows excellent mechanical properties and, thus, can be used as a reinforcing agent to develop ultra-high strength advanced materials for defense and aerospace applications.     

Pt-Ag合金纳米线热力学性质的分子动力学模拟研究

基于原子嵌入势(EAM),采用分子动力学方法,对临界尺寸下的Pt_(0.95)Ag_(0.05)合金纳米线多边形结构的熔化行为进行了计算模拟.结果表明:径向尺寸对Pt_(0.95)Ag_(0.05)合金纳米线的熔点影响较为显著,而长度对其影响较小;引入林德曼因子得到的熔点和用势能-温度变化曲线找到的熔点基本一致;合金纳米线的染色原子由外向内运动;综合分析发现Pt_(0.95)Ag_(0.05)合金纳米线以先外后内的模式进行熔化.     

Pt-Ag合金纳米线热力学性质的分子动力学模拟研究

基于EAM原子嵌入势,采用分子动力学方法,对临界尺寸下的Pt0.95Ag0.05合金纳米线多边形结构的熔化行为进行了计算模拟.结果表明:径向尺寸对Pt0.95Ag0.05合金纳米线的熔点影响较为显著,而长度对其影响较小;引入林德曼因子得到的熔点和用势能-温度变化曲线找到的熔点基本一致;合金纳米线的染色原子由外向内运动;综合分析发现Pt0.95Ag0.05合金纳米线以先外后内的模式进行熔化.     

First-principles study on the phase transitions,crystal stabilities and thermodynamic properties of TiN under high pressure

The structural and thermodynamic properties of titanium nitride (TiN) have been investigated by merging first-principles calculations and particle-swarm algorithm. The three phases are identified for TiN, including the B1, the $P{6}_3/mmc$, and the B2 phases. A new phase of anti-TiP structure with the space group $P{6}_3/mmc$ has been predicted. The calculated phase transition from the B1 to the $P{6}_3/mmc$ occurs at 270 GPa. The vibrational, elastic, and thermodynamic properties for the three phases have been calculated and discussed.     

Planarization process of single crystalline silicon asperity under abrasive rolling effect studied by molecular dynamics simulation

In the chemical mechanical polishing (CMP) process, the complex behaviors of abrasive particles play important roles in the planarization of wafer surface. Particles embedded in the pad remove materials by ploughing, while particles immersed in the slurry by rolling across the wafer surface. In this paper, processes of the particle rolling across a silicon surface with an asperity under various down forces and external driving forces were studied using molecular dynamics (MD) simulation method. The simulations clarified the asperity shape evolution during the rolling process and analyzed the energy changes of the simulation system and the interaction forces acted on the silica particle. It was shown that both the down force and the driving force had important influences on the amount of the material removed. With relatively small down forces and driving forces applied on the particle, the material removal occurred mainly in the front end of the asperity; when the down forces and driving forces were large enough, e.g., 100?nN, the material removal could take place at the whole top part of the asperity. The analysis of energy changes and interaction forces provided favorable explanations to the simulation results.     

Athermic movement of dislocations in KC1 single crystals under high pressure

Abstract

The influence of hydrostatic pressure up to 700 MPa on activationless movement of edge dislocations in KC1 single crystals under low applied stresses was studied. It was shown that the path length l of dislocations increase with pressure according to the pressure dependence of the shear modulus G.     

A molecular dynamics simulation: the effect of finite size on the thermal conductivity in a single crystal silicon

Non-equilibrium molecular dynamics (NEMD) simulations are performed to calculate thermal conductivity. The environment-dependent interatomic potential (EDIP) potential on crystal silicon is adopted as a model system. The issues are related to nonlinear response, local thermal equilibrium and statistical averaging. The simulation results by non-equilibrium molecular dynamics show that the calculated thermal conductivity decreases almost linearly as the film thickness reduced at the nanometre scale. The effect of size on the thermal conductivity is also obtained by a theoretic analysis of the kinetic theory and formulas of the heat capacity. The analysis reveals that the contributions of phonon mean free path (MFP) and phonon number in a finite cell to thermal conductivity are very important.     

Electronic structure and thermodynamic properties of LiBC under high pressure

This paper investigates the electronic structure and thermodynamic properties of LiBC in the hexagonal structure by using the generalized gradient approximation （GGA） and local density approximation correction scheme in the frame of density functional theory. The geometric structure of LiBC under zero pressure, and the dependences of the normalized lattice parameters a/ao and c/co, the ratio e/a, the normalized primitive volume V/Vo on pressure are given. The thermodynamic quantity （including the heat capacity Cv, Debye temperature 6~D, thermal expansion a and Grfineisen parameter -y） dependences on temperature and pressure are obtained through the GGA method and the quasi-harmonic Debye model. The band structures and density of state of LiBC under different pressures have also been analysed.     

Phase transition and thermodynamic properties of Sr under high pressure

We have performed the first-principles and classical molecular dynamics simulations to investigate the phase diagram and thermodynamic properties of Sr under high pressure and temperature. The obtained solid phase diagram of Sr, based on the quasi-harmonic approximation (QHA), is greatly supported by the available experimental data under low pressure. From the coexistence-phase molecular dynamics simulations, we also obtained the high-pressure melting curve of Sr which shows good agreement with the experiment. While, the experimentally observed β-Sn structure of Sr-III was found to be mechanically unstable according to our phonon dispersion calculations and evolutionary algorithm structure searches. We find that α-U phase (space group Cmcm) is energetically favorable and is the good candidate of Sr-III.     

Ab initio lattice dynamics and thermodynamic properties of SrO under pressure

We present an ab initio calculation of lattice dynamics and thermodynamic properties of SrO in the NaCl (B1) and CsCl (B2) structured phases under pressure. We employ the density-functional perturbation theory (DFPT) within the local density approximation (LDA) in conjunction with the quasi-harmonic approximation. At zero pressure, the calculated dispersions agree well with the measured ones for the B1 phase. A pressure-induced soft transverse acoustic (TA) phonon mode is identified at the zone boundary X point of the Brillouin zone. The B2 phase is stable at high pressure. Our analysis suggest that this soft transverse mode is responsible for the pressure induced structural phase transition. The increase of the electronic dielectric function with pressure is attributed to the closure of the p–d gaps. The thermal expansion coefficient decreases with pressure and does not show any negative behavior. The predicted transition pressure decreases with temperature.     

The effect of molecular dynamics on basic parameters of cw-epr spectrum of pyridinium tetrafluoroborate single crystal

This paper presents an investigation of the phase transitions and molecular dynamics of radicals in pyridinium tetrafluoroborate single crystals by CW-EPR combined with the Computer Resolution Enhancement Method. We present the advantages following from the computer method for enhancement of resolution by the example of applying it in the analysis of complex CW-EPR spectra of organic radicals. The method enabled determination of basic parameters such as spectroscopic splitting factor, hyperfine coupling constants and widths of individual spectral lines in CW-EPR spectra of pyridinium tetrafluoroborate recorded in a wide range of temperatures. Phase transitions and changes in molecular dynamics of radicals may imply changes in their electronic structure, which may affect the above-mentioned parameters of CW-EPR spectra.     

Investigation of the effect of pressure on thermodynamic properties and thermoelastic phase transformation of CuAlNi alloys: A molecular dynamics study

Thermoelastic phase transformations and thermodynamic properties of CuAlNi alloys at 0, 1, 2 and 3 GPa pressures were investigated by using MD simulation in this study. The interactions between atoms were modelled by Sutton-Chen type of embedded atom method (SCEAM) that is based on many-body interaction. It was observed that thermoelastic phase transformation in the ternary alloy system occurred at the end of thermal process. Radial distribution function (RDF) was used in order to analysis the structures obtained from MD simulation using the simulation techniques’ thermodynamic parameters. The transformation temperatures, enthalpy and entropy of the ternary alloy system have been observed to be changing with the applied pressure. In addition, it was found that the elastic energy has been decreased about 22% by applied pressure whereas Gibbs free energy has been increased about 60% by applied pressure. The values of the thermodynamical parameters obtained in this study were observed to be in close agreement with the experimental study.     

Molecular dynamics simulation of thermodynamic properties of NaCl at high pressures and temperatures

The expansivity, constant-pressure heat capacity, and isothermal bulk modulus of sodium chloride (NaCl) have been obtained by using molecular dynamics method. The calculated thermodynamic parameters are found to be in agreement with the available experimental data. At an extended temperature and pressure ranges, these parameters have also been predicted. The thermodynamic properties of NaCl are summarized in the pressure 0-500 kbar ranges and the temperature up to 1000 K.     

Molecular dynamics simulation of thermodynamic properties of YAG

In this paper we study the thermodynamic properties of Y分子动力学;热力学;扩散;热学YAG, diffusion, elastic constant, molecular dynamicsProject supported by the National Natural Science Foundation of China (Grant No~10744002).2/2/2007 12:00:00 AMIn this paper we study the thermodynamic properties of Y3Al5O12 （YAG） by using molecular dynamic method combined with two- and three-body potentials. The dependences of melting process, elastic constant and diffusion coefficient on temperature of crystal YAG are simulated and compared with the experimental results. Our results show that anion O has the biggest self-diffusivity and cation Y has the smallest self-diffusivity in a crystal YAG. The calculated diffusion activation energies of ions O, Al and Y are 282.55, 439.46, 469.71kJ/mol, respectively. Comparing with experimental creep activation energy of YAG confirms that cation Y can restrict the diffusional creep rate of crystal YAG.     

深过冷液态Ni2 TiAl合金热物理性质的分子动力学模拟

采用嵌入原子法对深过冷条件下Ni2TiAl合金的焓和密度进行了分子动力学模拟,模拟获得了比热和密度在1200K至2000K范围内的温度依赖关系.结果表明过冷条件下Ni2TiAl合金的比热、密度和温度之间存在着线性关系,它们都随着温度的降低而降低.比热的大小与依据Neumann-Kopp法则估算的结果相近,同时模拟过程中的尺度效应经验证可以忽略.