晶格动力学性质对钛酸锶介电行为的影响

在105 K钛酸锶(SrTiO3)发生立方-四方的反铁畸变,对量子效应的吉布斯自由能取极小值,可得到一系列方程,原则上可以确定任意系统相变时的介电性质.研究了晶格动力学性质,特别是软模的行为,对理解介电性非常重要.介电常数完全由低频的光学声子模决定,从晶格动力学的性质出发,分析了低温时的居里-外斯定律行为.     

微重力条件下Marangoni数对分离结晶过程的影响

为了了解微重力条件下新型分离结晶生长过程中熔体热毛细对流的基本特征,利用有限差分法进行了三维数值模拟.当熔体顶部分别为自由表面及固壁边界条件时,得到了新型分离结晶Bridgrnan生长过程中熔体热毛细对流的速度分布和温度分布.结果表明:熔体顶部为自由表面时,当Marangoni数较小时,在上自由表面和下部狭缝处自由表面的表面张力的驱动下,熔体内部产生了逆时针和顺时针两个流动方向相反的流胞,此时熔体内的流动状态为稳态;随着Marangoni数进一步的增大,流胞的流动逐渐增强并逐步向熔体内部扩展,熔体内部温度分布非线性增强,上自由表面和下部狭缝处自由表面处速度增大;当Marangoni数超过某一临界值后,流动转化为非稳态流动.当熔体顶部为固壁时,与熔体顶部为自由表面时相比,临界Marangoni数增大.流动失稳的物理机制是流速的变化和阻力的变化之间存在滞后.     

卤化银晶体中的光电子特性

本文采用微波吸收相敏检测技术,得到了卤化银微晶的自由光电子与浅束缚光电子的产生与衰减曲线,对比光电子产生量与激发光强之间的关系,验证了Gurney-Mott理论的光吸收过程,分析了不同类型卤化银材料中光电子的衰减特性,讨论了卤化银微晶中光电子行为对其感光性能的影响.     

分离结晶垂直Bridgman法生长CdZnTe晶体的全局数值模拟

采用FLUENT软件对分离结晶Bridgman法生长CdZnTe晶体进行了全局数值模拟.模拟对象为:熔体上部边界条件分别为固壁和自由表面时两种晶体生长系统.重点考虑坩埚和晶体之间狭缝宽度e和重力对分离结晶过程的影响.在计算中分别取e=0 mm、0.5 mm和1 mm三种狭缝宽度,得到了在微重力和常重力条件下的温度分布、结晶界面形状以及流函数分布图.结果表明:在微重力条件下,当熔体上部为固壁时,随着狭缝宽度的增大,热毛细力作用增强,流动强度增强;当熔体上部为自由表面时,则与之相反.在常重力条件下,由于浮力-热毛细对流的共同作用,随着狭缝宽度的增加,流动强度逐渐减弱,有助于提高晶体生长质量.     

金刚石单晶合成工艺与铁基触媒中初生Fe3C形貌的关系

利用光学显微镜和X射线衍射等手段,表征了高温高压下合成金刚石单晶时不同合成工艺的铁基触媒合金组织结构.结果发现:金刚石合成效果较好时的触媒组织中Fe3C呈规则的条状,而合成效果不好时的触媒组织中局部出现了不规则的团絮状Fe3C.分析认为,Fe3C在不同的结晶条件下表现出不同的生长行为,高温高压下金刚石单晶的生长与触媒中Fe3C的生长行为有密切关系.     

自由层厚度对CoFeB/MgO磁隧道结动态特性的影响

研究了在自由层厚度影响下的界面垂直各向异性和磁矩偏角,对水平CoFeB/MgO磁隧道结阈值翻转电流密度、翻转时间动态特性的作用.基于LLGS方程的宏自旋模型的模拟,结果显示,由于界面垂直各向异性随着自由层厚度的减小而增大,阈值翻转电流密度和翻转时间会明显的降低,当磁矩的偏角随厚度的减小而增大时,翻转的动态特性会有进一步优化,在阈值翻转电流密度和翻转时间上都有体现.     

微重力下静态磁场对浮区法硅单晶生长的影响

考虑晶体生长界面的变形,利用有限体积方法对侧面加热的空间全浮区法硅单晶生长中熔区内的热质传输、流场及晶体生长界面位置和形态特征进行了数值研究.应用不同中等强度的轴向磁场和勾型磁场对硅熔体内的热毛细对流进行抑制.分析了静态磁场不同强度下熔区中的对流模式,研究表明,轴向和勾型磁场均能有效抑制熔体内的对流,并将热毛细对流挤压到自由表面附近.轴向磁场可有效抑制熔体的径向流动,但难以有效抑制轴向对流;勾型磁场则可以达到更好的控制熔体对流的效果.对不同强度下的固液面形态及位置分析发现:轴向磁场下固液面基本和无磁场时的重合,但磁场强度较小时固液面在自由表面边缘处向单晶侧有个凸起;勾型磁场作用下的固液面比较平滑,其中心区域较无磁场时整体向z轴正向偏移.研究结果可对浮区法晶体生长中获得高质量晶体提供帮助.     

高取向度石墨基复合材料力学性能及微观结构研究

以ZrB2和SiC为烧结助剂,采用流延-叠层-热压工艺制备高取向石墨基复合材料,并对其抗弯强度、断裂韧性、断裂行为以及微观结构进行了研究.结果表明:该石墨基复合材料结构完整,其中片状石墨颗粒平行热压面高度定向排列.弯曲强度和断裂性能及致密度都得到大幅度提高,垂直片层和平行片层方向测试的抗弯强度和断裂韧性分别为104 MPa、2.07 MPa·m1/2和84 MPa、1.97 MPa·m”2.高取向石墨基复合材料受到不同方向力冲击时的断裂行为显著不同,垂直层面加压时断裂由脆性破坏变为非脆性破坏行为,断裂功达到145 J/m2为平行层面测试的2倍.非脆性破坏行为主要归因于层界和高度定向的片状石墨颗粒诱导裂纹偏转分叉以及片状石墨颗粒桥联拔出.     

钛合金基体上TiN涂层的残余热应力分析

采用有限元方法分析TiN涂层的残余热应力,研究钛合金基体和涂层厚度对TiN涂层热应力分布的影响.结果表明:基体内以拉应力为主,涂层内以压应力为主,在明锐界面靠近自由边界处出现了剪切应力奇异场;当涂层厚度增加时,涂层的径向应力逐渐减少,而剪应力先增加随后又趋于平稳;涂层的径向应力随基体厚度增加而增加,当基体厚度超过1 mm时增加变得平缓.     

BaTiO3低温下各对称相的相对稳定性

考虑到序参量的量子饱和,从朗道相变理论出发,讨论了钛酸钡低温时的相变行为.饱和温度θs用来表征量子影响的程度,与重声子模影响相变的程度相联系.     

Thermodynamic model for solid-state amorphization of pure elements by mechanical-milling

Mechanical-milling induced solid-state amorphization (SSA) has been observed in some covalent metalloids (Si, Ge, Se), but never in pure metals at room temperature. In this paper, a thermodynamic model was proposed for the SSA of the pure elements. In the model, a large Gibbs free energy of a grain boundary, compared with the free energy of a crystalline–amorphous interface, provides driving force for the amorphization. The critical grain size required for the SSA, therefore, can be determined from the condition when the Gibbs free energy of the nanocrystalline state is equal to that of amorphous state. The predicted critical grain sizes for SSA generally agree with the experimentally observed values for nonmetallic elements, but are much smaller than the minimum grain sizes of the metallic elements obtained by long-time mechanical-milling.     

四钼酸铵在过饱和溶液中的成核研究

本文根据经典均匀成核理论,分别研究了硝酸酸沉和盐酸酸沉制备的四钼酸铵过饱和溶液的成核过程,并讨论了过饱和比和温度对成核速率及成核机制的影响.研究结果表明,无论是硝酸酸沉还是盐酸酸沉,四钼酸铵过饱和溶液的成核速率均随过饱和比和温度的升高而增大;固液界面张力、临界半径及临界成核自由能均随温度的升高而减小.比较硝酸酸沉和盐酸酸沉四钼酸铵过饱和溶液的成核速率,发现后者的成核速率比前者大.     

EAM calculations of the thermodynamics of amorphous copper

The structure and thermodynamics of pure amorphous Cu is studied with molecular dynamics, Monte Carlo and quasi-harmonic calculations using the embedded atom method. The pair distribution function, atomic volume, thermal expansion, enthalpy, entropy, and Gibbs free energy are calculated for the cyrstalline, liquid and amorphous phases. The glass transition temperature of the amorphous phase is found to be approximately 400 K ( 0.3 T_m). The free energy difference between the amorphous and supercooled liquid phases was determined to be at most 0.01 eV per atom. The free energy of the liquid and crystalline phases in our calculation is found to agree within 0.4% of experiment over the temperature range 400–2200 K. The free energy of the glass is found to be fairly well described by the simple Turnbull model. This is the first atomic-level calculation of the free energy of a metallic glass.     

CdSiP2多晶合成的热力学研究

采用离子型化合物函数模型,对CdSiP2多晶合成过程的反应焓、熵、Gibbs自由能以及化学平衡常数等热力学参数进行了计算,在1473 K合成CdSiP2多晶时,系统的焓变ΔrHT<0,熵增加值ΔrST为负,Gibbs自由能ΔrGT=-29.68 kJ/mol,平衡常数KT=11.289。结果表明:在1473 K合成CdSiP2多晶,化合反应速率很大,反应充分,产物生成率高,系统趋于稳定。根据计算结果提供的温度1473 K进行CdSiP2多晶合成实验,获得了外观呈紫红色,完整致密的多晶锭,经X射线衍射和光电子能谱分析表明,合成产物为高纯、单相的CdSiP2多晶材料。采用合成的多晶料为原料进行单晶生长,获得了结晶性较好的CdSiP2单晶体。     

Numerical description for the recalescence of bulk-undercooled Cu70Ni30 alloy

Assuming thermal balance and solute conservation, a numerical model has been proposed to describe the recalescence behavior of bulk-undercooled Cu–Ni melts. Applying a finite-difference scheme, the transformed solid fraction upon recalescence is given as a function of the liquid temperature, while the average liquid concentration can be tracked by calculation of the liquid/solid (L/S) Gibbs energy difference, in combination with a dendrite growth model. Accordingly, a transition from non-equilibrium to equilibrium process has been described from the evolution of L/S Gibbs energy difference. Applying the present model, the experimentally observed maximum recalescence temperature can be well predicted.     

Thermodynamics -for understanding crystal growth-

To understand what entropy is, thermodynamical entropy was derived from Boltzmann's entropy formula. After defining the Helmholtz and the Gibbs free energies, we calculated the formation Gibbs free energies of an equilibrium and a non-equilibrium nucleus following Toschev's approach taking a water droplet as an example. It is demonstrated that the Gibbs free energy for the formation of a cluster takes the maximum as the cluster radius is increased. The cluster at this maximum is called critical nucleus.Thermodynamics is also a useful tool to obtain the rate of crystal growth in a vapor phase. The partial pressures of all gaseous species are calculated by solving equations given by the law of mass action and the initial conditions. The mathematical formulas to give the growth rates in a closed tube and in a gas flow system are derived.     

Phase transitions of p-type (Pb,Sn,Ge)Te-based alloys for thermoelectric applications

p-type (Pb,Sn,Ge)Te-based alloys for thermoelectric applications were prepared using Bridgman technique. Second-order, rhombohedral to cubic phase transitions are involved, as evaluated from anomalies in the temperature dependence values of Seebeck coefficient, electrical conductivity, heat flow and the elongation, in the vicinity of the phase transition temperature, T_c. The correlation between these anomalies in both the electronic and thermodynamic properties was interpreted by means of the relationship of Fermi energy to the chemical potential (or to the molar Gibbs free energy).     

The chemical action of oxygen on a heater during growth of refractory oxide crystals from melt

The behavior of the W-O₂ system has been investigated at 2400 K in the pressure range from 1 to 1 × 10^?5 bar. The chemical composition of the solid and vapor phases for the ratio W: O₂ = 1: 1 was calculated by minimizing the Gibbs free energy. It is shown that the only solid phase in the system is metallic tungsten (0.333–0.355 mol), whereas trioxide WO₃ dominates in the vapor phase; its concentration may reach 99%. It is concluded that providing an inert atmosphere in the growth chamber with a pressure of 1 bar decreases the concentration of atomic and molecular oxygen in the vapor phase and decreases its effect on the tungsten heater.     

Thermodynamic Evaluation of the Nickel-rich Part of the Ni?Zn-System

Optimization of thermodynamic and phase diagram data about the solid and liquid Ni Zn solutions is performed. The temperature and concentration dependence of the Gibbs free excess energy is described by means of second degree polynomials. The calculated liquidus and solidus curves have been compared to the experimental ones.     

Thermodynamics analysis of indium iodide polycrystal synthesis

According to the thermodynamics analysis, the molar enthalpy change, the molar entropy increase, the Gibbs free energy change and the balance constant of indium iodide polycrystal synthesis reaction were calculated in order to evaluate the feasibility of reaction temperature on 653 K. After the temperature 653 K was applied in the synthesis experiment, indium iodide polycrystal was successfully obtained by the two‐zone vapor transporting method. The result of X‐ray diffraction analysis indicates the temperature 653K can be used for indium iodide polycrystal synthesis.