Atomistic study on the structural properties of GdFe2-xTx (T=Ti, Al) compounds

摘要：

　　The structural properties of GdFe2-xTx (T=Ti, Al) and their hydrides are studied by using inter-atomic potentials based on Chens lattice inversion technique.The results show that GdFe2-xAlx crystallizes with the MgZn2 type phase in the range 0.35<x<0.7.And GdFe2-xTix crystallizes with the MgZn2 type phase has the lowest energy for 0≤x<0.17 and the tolerance is acceptable.The GdFe2-xTix compounds are stabilized in MgZn2 type phase with different Ti atoms content in the range 0.17<x<0.6.Moreover, the calculated lattice constants coincide quite well with experimental values.All the results indicate the potentials are valid for studying the structural properties of the intermetallics.

关键词： Rare earth compounds Interatomic potentials Site preference Computer simulation

作者: Lingping xiao

作者单位: Jiangxi Blue Sky University, Nanchang 330098, PR China

会议类型: 国际会议

会议名称: The Eighth China National Conference on Functional Materials and Applications(第八届中国功能材料及其应用学术会议)

会议地点: 哈尔滨

会议语种:英文

页码: 95-100

在线出版日期: 2013-08-23（万方平台首次上网日期，不代表论文的发表时间）