【作者】 何宜柱； 刘红艳； Y．Saito；

【Author】 HE Yizhu, LIU Hongyan , Y. Saito ( School of Materials Science and Epgineering, Anhui University of Technology, Anhui Maanshan, China 243002; Department of Materials Science and Engineering, School of Science and Engineering, Waseda University, 3-4-1, Okubo, Shinjuku-ku, Tokyo 169, Japan)

【机构】 安徽工业大学材料科学与工程学院； Department of Materials Science and Engineering School of Science and Engineering,Waseda University,3-4-1,Okubo,Shinjuku-ku,Tokyo 169,Japan；

【摘要】 应用随机元胞自动机(Random Cellular Automata)这一新颖、简单、有效的方法模拟了三维情况下三元合金固溶体Ni-Al-X(X=Ti、Cr、Co)的无序-有序转变。有序化过程受随机选取的单个原子和其邻居控制。系统能量的计算利用了Lennard—Jones对势,转变规则依据热力学上的最小能量原理(转变前后的能量差加上一个能量起伏小于0则转变)。应用最小能量原理的CA方法大大缩短了合金有序化模拟过程。统计了原子排布、长程有序度ω,短程有序度σ、 r’相的体积分数和系统组态能随时间步的变化。模拟结果表明,元胞自动机方法模拟的Ni-Al-X合金元素的占位情况及有序化动力学与类聚分析方法(CVM)得出的结果一致。更多还原

【Abstract】 The disordering-ordering transformation of three-dimension Ni-Al-X (X =Ti, Cr, Co) ternary alloy solidification was simulated by Random Cellular Automata method. The ordering process is controlled by randomly selecting a single atom with its neighboring atoms. The Lennard-Jones potential was utilized calculating system energy. The transition rule was according with minimal energy principle (if the sum of difference of energy and undulation of energy is lower than zero the transition took placed. ). The variations of the arrangement of atoms and the long and the short-range order parameter and the volume fraction of r’ phase and the configuration energy at time steps were well analyzed. It was result that the ordering kinetics and the occupancy of alloy element results were same to that of cluster variation method (CVM).更多还原