金属间化合物Fe_3Al熔体中的键对与多面体  

The Polyhedra and Bond Pairs in Melt Intermetallic Compound Fe_3Al

作　　者：李辉[1] 边秀房[1] 刘相法[1] 李玉忱[1] 刘洪波[2] 陈魁英[2] 

机构地区：[1]山东工业大学材料学院,济南250061 [2]中国科学院金属研究所,沈阳110015

出　　处：《Chinese Journal of Chemical Physics》1999年第4期421-426,共6页化学物理学报（英文）

基　　金：国家自然科学基金!59671046

摘　　要：利用分子动力学模拟技术研究了Fe3Al的双体分布函数g（r）在快速凝固条件下随温度的变化情况，结果发现Fe3Al在600K时第二峰劈裂，液态金属中已经产生了非晶态;用键对分析技术详细考察了Fe3Al中微观组团的演化特点，液体中的键对数与多面体数与温度的关系都表明，Fe3Al在向非晶转变的过程中，的确发生了结构组态的变化，液体中的缺陷多面体随温度变化最为剧烈，非晶不是过冷液态的"冻结"．The dependence of pair distribution function on the temperature under the quick cooling conditions has been researched on by molecular dynamics simulation technique. It can be concluded that the noncrystalline has ho existal at 600 K from the result that the second peak of g (r) of melt Fe3Al has been spiltted into two sub-peaks. The feature of version of cluster in melt Fe3Al has been investigated by pair analysis technique. It is demonstrated that the structural configuration in melt Fe3Al has remarkable veriation during the formation of noncrystalline according to the relationship between the bond pairs and polyhedra and temperatures. The defective polyhedra in liquid Fe3Al have greasest change. The noncrystalline is not 'froaen liquid'.

关 键 词：分子动力学 金属间化合物 铁 铝 液态金属 熔体 

分 类 号：O614.811[理学—无机化学] O614.31[理学—化学]