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非晶态合金Cu_xPd_(1-x)形成过程合金效应及微观结构转变特性的模拟研究(英文)
引用本文:易学华.非晶态合金Cu_xPd_(1-x)形成过程合金效应及微观结构转变特性的模拟研究(英文)[J].原子与分子物理学报,2010,27(3):551-559.
作者姓名:易学华
作者单位:嘉应学院物理与光信息科技学院,梅州,514015
基金项目:国家自然科学基金,嘉应学院自然科学基金 
摘    要:本文根据量子Sutton-Chen多体势,采用分子动力学方法对含有50000个原子大系统液态二元合金Cu_xPd_(1-x)(CuPd的原子半径比为1.14)在快速凝固过程中的微观结构转变特性进行模拟研究.运用Honeycutt-Andersen(HA)键型指数法和原子成团类型指数法(CTIM)分析了液态和固态的微观结构特性.研究结果发现:在7.73×10~(13)K/S冷却速率下,Cu_xPd_(1-x)合金形成以1551、1541和1431三种键型为主的非晶态结构;系统以1551键型和由1551键型构成的(12 0 12 0)二十面体团族在所有的键型和团簇中占主导地位,并且在液态合金Cu_xPd_(1-x)微观结构转变中起着关键性作用.通过分析键型、团簇和平均原子体积,我们发现液态合金Cu_xPd_(1-x)的玻璃转变温度是573K.同时还发现,原子的平均配位数的变化与1551,1441,1661键型的变化趋势相当接近,这反映出体系对称性结构的变化规律与配位数的变化有关.

关 键 词:Q-SC多体势  分子动力学模拟  非晶态合金  基本团簇  原子合金效应  微观结构转变

Simulation study on properties of microstructural transition and alloying effects during forming processes of amorphous CuxPd1-x alloys
YI Xue-Hua.Simulation study on properties of microstructural transition and alloying effects during forming processes of amorphous CuxPd1-x alloys[J].Journal of Atomic and Molecular Physics,2010,27(3):551-559.
Authors:YI Xue-Hua
Institution:School of Physics and Optical Information Sciences,Jiaying University
Abstract:Based on the quantum Sutton-Chen many-body potentials,a molecular dynamics simulation study has been adopted to investigate the features of microstructural transition of binary liquid alloys CuxPd1-x(the atomic radius ratio of the CuPd being 1.14)for a large-scale system consisting of 50000 atoms during the rapid cooling processes.To describe the complex microstructural properties in the liquid and solid states,the index method of Honeycutt-Andersen(HA)and the cluster-type index method(CTIM)have been used.It has been found that in the cooling rate of 7.73×1013 K/S,CuxPd1-x alloy finally forms amorphous structures with the three bond-types of 1551、1541 and 1431 as the main body in the system.It is demonstrated that both the 1551 bond-type and the icosahedral cluster(12 0 12 0)constructed by 1551 bond-types are dominant among all the bond-types and cluster-types,and they play a critical and leading role in the microstructure transitions of liquid alloys CuxPd1-x.By analyzing the bond-types,clusters and average atomic volume,we find that the glass transition temperature Tg for liquid alloys CuxPd1-x is 573K.At the same time,it is still found that the variation of the mean coordination nunlber of atoms is rather close to that of 1551,1441,1661 bond-types,this reflects that the varying rule of the symmetric configurations in system is related to the variation of the coordination Rumber.
Keywords:QSC many-body potential  molecular dynamics simulation  amorphous alloys  basic cluster  atomic alloying effects  microstructure transition
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