薄膜生长过程的Monte Carlo模拟

用Monte Carlo方法以Cu为例对薄膜生长过程进行了计算机模拟. 不仅对原子的吸附、迁移及脱附三种过程采用了更为合理的模型, 还考虑了这些过程发生时对近邻原子的连带效应. 在合理选择原子间互作用势计算方法的基础上, 改进了原子迁移激活能的计算方法. 计算了表征薄膜生长表面形貌的表面粗糙度和表征薄膜内部晶格完整性的相对密度. 结果表明, 在一定的原子入射率下, 表面粗糙度和相对密度的变化存在一个生长最佳温度. 随着衬底温度的升高, 表面粗糙度减小, 膜的相对密度增大. 当达到生长最佳温度时, 粗糙度最小, 而相对密度趋于饱和. 粗糙度随衬底温度的进一步升高开始增大. 生长最佳温度随原子入射率的增大而增大, 不同温度下原子入射率对粗糙度的影响不同, 在较低温度时粗糙度随入射率的增加而增加, 在较高温度时粗糙度随入射率增大而减小. 同时发现, 随入射率的增大或薄膜厚度的增加, 相对密度逐渐减小.     

硼铝硅系透明玻璃陶瓷晶相生长的分形动力学

通过熔融法结合两步热处理制度制备了硼铝硅系透明玻璃陶瓷.基于R.Kopelman等人对分形结构中扩散控制反应速率的研究结果,探讨了硼铝硅系透明玻璃陶瓷中晶相生长的分形动力学.结果表明,用分形结构扩散控制反应动力学理论来分析硼铝硅系透明玻璃陶瓷的晶化过程是行之有效的,通过实验数据拟合得出分形子谱维数dS=1.269.     

枝晶生长过程的相场方法模拟研究

采用相场方法对金属枝晶的生长过程进行数值模拟。用凝固相场方程描述过冷条件下枝晶生长的物理过程,同时在相场方程中耦合温度场方程以体现凝固过程中释放的潜热对相变的影响。采用有限差分法进行求解,讨论了松弛时间、方向角、界面宽度、熔点、各向异性、潜热等因素对枝晶的形状和生长的影响。结果表明,随着松弛时间、界面宽度和熔点的逐渐增加,晶体的生长速率也在逐渐增加,并且枝晶越来越发达。     

枝晶生长的相场法数值模拟

利用一个简单的相场模型,对过冷熔体中枝晶的生长形貌进行数值模拟,定性分析各向异性强度、无量纲潜热及扰动因子等对枝晶形貌的影响.结果表明,枝晶主干生长速度随着各向异性强度的增大而增大,并且枝晶结构强烈依赖于各向异性强度;随着无量纲潜热的增大,晶体生长过程中枝晶结构特征愈加明显;扰动对枝晶结构特征有一定的影响,随着扰动因子的增加,枝晶间竞争生长加剧.     

过冷熔体枝晶生长的相场法数值模拟

利用相场法模拟纯物质过冷熔体中的枝晶生长过程,研究各向异性强度、过冷度、扰动等对枝晶生长的影响.结果表明,扰动会促发侧向分枝的形成,但不影响枝晶尖端的稳态生长行为;随着各向异性强度的增大,枝晶尖端生长速度加快,枝晶结构特征愈加明显;过冷度的增加,枝晶尖端稳定性遭到破坏,甚至出现分叉.讨论网格步长对模拟结果的影响,指出在兼顾精度与效率的同时应优先选取粗网格.     

镍渣制备微晶玻璃的结晶动力学及结晶化过程

探讨以镍渣为主要原料采用熔融法制备建筑用微晶玻璃. 研究引入Cr2O3作为晶核剂的镍渣微晶玻璃的成核及晶化过程. 利用DSC测试来确定基础玻璃的晶化温度,并利用修正的Johnson-Mehl-Avrami(JMA)方法初步计算以镍渣为主要原料所制备的基础玻璃在加入质量分数2%的Cr2O3作为晶核剂后的结晶活化能E及结晶动力学参数k(Tp),计算结果分别为E=371.1 kJ·mol-1,结晶动力学参数k(Tp)=0.29. 采用XRD、SEM和光学显微镜测试、分析及观察方法来鉴定、分析微晶玻璃试样的主晶相及微观结构. 结果显示,加入晶核剂的基础玻璃从930 ℃开始均匀地析出透辉石相晶体;随着温度的升高,晶体尺寸也逐渐增大,在温度达到950 ℃后,对样品进行30 min保温热处理,样品中晶体尺寸达到10～15 μm.     

用相场方法模拟纯物质在过冷状态下的二维枝晶生长

通过相场理论建立了纯物质镍在过冷溶液中枝晶生长的相场模型．把相场方程和温度场方程进行耦合，建立了相对应的相场模型．该模型以熵增加函数为基础，通过熵增加函数推导出热力学一致性的相场控制方程．利用上述的模型和方法在计算机上编制二维组织凝固模拟程序得出结论：网格精度影响模拟过程的精确度；各向异性强度影响枝晶尖端生长速度。     

过冷金属熔体中枝晶生长的各向异性效应

基于Karma-Rappel相场模型,模拟了纯金属在量纲为1过冷度为0.45时等轴枝晶生长过程中晶粒形貌和温度场的变化. 研究了不同各向异性条件下等轴晶晶粒形貌的演化过程. 模拟结果显示,各项异性系数的大小对晶粒的形貌有重要影响. 当各项异性为0.05时,枝晶在生长过程中出现了"颈缩"现象,枝晶中温度梯度最大的方向总是与最优生长方向保持一致.     

螺型位错运动过程的计算机模拟

为能形象地理解位错的基本性质,本文以螺型位错为例,借助OpenGL的3D技术,通过在Visual C++6.0中编写程序,对螺型位错滑移时原子动态图象及其应力场分量进行了计算机模拟,并详细阐述了程序设计原理和实现方法;用此研究螺型位错的滑移图像,可以直观地看到晶体中每个原子在有位错经过时的运动情况. 这对研究运动的螺型位错以及混合型位错的特性都有重要意义.     

Computer simulations on the gas-liquid phase diagram of Stockmayer fluids

Particle exchange molecular dynamics （PEMD） simulation technique is proposed to study the gas-liquid phase diagram of fluids. In the simulations, the fluid particles can be transferred between the two coupled boxes, which possess constant total number of particles and volume. The particle transfer is controlled by the difference of chemical potential in the respective simulation box. After equilibrium the two boxes have the same pressure, temperature and chemical potential. The method is further used to study the gas-liquid phase diagram of Stockmayer fluid. Increasing the dipole strength will enhance the critical temperature. The predicted critical points are in agreement with those from Gibbs ensemble Monte Carlo simulations, while the small systematic difference is attributed to the system size effects and the thermostat methods.     

异常晶粒长大的Monte Carlo模拟方法

采用Radhakrishnan等改进后的Monte Carlo方法,模拟了两种能量结构下的异常晶粒长大过程.研究结果发现,在相同参数下用改进算法模拟异常晶粒长大比Srolovitz和Grest等人的模拟所得到的效率高,而且结果比后者与实际符合得更好.在两种能量结构下,异常晶粒长大的趋势相同,随着J1/J2值的增大,晶粒长大指数有所增加,异常晶粒的体积百分比曲线都出现平台阶段.在相同参数下,第二种能量结构的异常晶粒长大的速率比较快.     

Maintenance of optical quality during crystalline lens growth

Vertebrate lenses grow throughout life by the division of cells at the lens surface. The fibre cells thus produced are gradually covered by newer tissue, giving a layered structure. During growth, the lens must remain transparent and retain its refractile properties. The severity of these constraints is perhaps most evident in teleost fish which have a spherical lens that may increase in volume by a thousandfold during the first year of life. The dioptric power of the teleost fish eye is vested entirely in this spherical lens, as water, the cornea and the intraocular vitreous humour have almost identical refractive indices. Spherical lenses of uniform refractive index produce poor images because rays entering at different distances from the optic axis are focused at different distances from the lens. Teleost fish do not suffer from this imperfection and it has long been presumed that this is because there exists a refractive index gradient having a high value in the centre and decreasing continuously and symmetrically with radius in all directions. Here we demonstrate in the African cichlid fish, Haplochromis burtoni, that a refractive index gradient does exist, although its form is significantly different from that previously postulated.     

微量元素对CuZnAl形状记忆合金晶粒细化和晶粒生长的影响

研究了添加 Ｚｒ，Ｔｉ，Ｂ和 Ｆｅ元素，对 ＣｕＡｎＡｌ形状记忆合金晶粒细化和 晶粒生长的影响；探讨了合金晶粒细化与晶粒生长的机制。试验结果表明：合 金中添加Ｚｒ，Ｔｉ，Ｂ，Ｆｅ元素，晶粒得到显著细化，晶粒生长受到抑制；晶粒 生长受到抑制最大的添加元素为 Ｚｒ，其余顺序为 Ｂ，Ｔｉ，Ｆｅ；添加 Ｚｒ，Ｔｉ的 合金，在９００℃上发生异常晶粒长大现象，这是由于晶界结构的变化，固溶 Ｚｒ，Ｔｉ原子对晶界的作用在高温时削弱及第二相粒子的溶解。添加 Ｂ的合 金，当ＣＢ＜０．０１（ｗｔ％）时，晶粒尺寸随含Ｂ量增多急剧减小；当ｃＢ＞０．０１ （Ｗｔ％）时，晶粒尺寸变化不大，该合金晶粒细化主要是固溶于基体中的硼的 作用。     

转炉22SiMn2TiB钢中奥氏体晶粒长大倾向的研究

对在不同热处理条件下,不同硼含量的２２ＳｉＭｎ２ＴｉＢ钢的奥氏体晶粒的长大倾向进行了研究。结果表明,当硼的质量分数为０．０００５％～０．００３５％时,采用快速加热（到温装炉）的热处理制度,就不会造成该钢中奥氏体晶粒粗大;但如果在双相区内停留时间过长将导致粗晶并伴有严重的混晶现象     

Sintering dense nanocrystalline ceramics without final-stage grain growth

Sintering is the process whereby interparticle pores in a granular material are eliminated by atomic diffusion driven by capillary forces. It is the preferred manufacturing method for industrial ceramics. The observation of Burke and Coble that certain crystalline granular solids could gain full density and translucency by solid-state sintering was an important milestone for modern technical ceramics. But these final-stage sintering processes are always accompanied by rapid grain growth, because the capillary driving forces for sintering (involving surfaces) and grain growth (involving grain boundaries) are comparable in magnitude, both being proportional to the reciprocal grain size. This has greatly hampered efforts to produce dense materials with nanometre-scale structure (grain size less than 100 nm), leading many researchers to resort to the 'brute force' approach of high-pressure consolidation at elevated temperatures. Here we show that fully dense cubic Y2O3 (melting point, 2,439 degrees C) with a grain size of 60 nm can be prepared by a simple two-step sintering method, at temperatures of about 1,000 degrees C without applied pressure. The suppression of the final-stage grain growth is achieved by exploiting the difference in kinetics between grain-boundary diffusion and grain-boundary migration. Such a process should facilitate the cost-effective preparation of other nanocrystalline materials for practical applications.