3d过渡金属在NiAl中占位的第一原理计算

被引：9

作者：

胡艳军

彭平

周惦武

李贵发

郑采星

韩绍昌

机构：

[1] 湖南大学材料科学与工程学院

来源：

中国有色金属学报 | 2004年 / 12期

关键词：

B2-NiAl; 电子结构; 赝势平面波方法; 占位;

D O I：

10.19476/j.ysxb.1004.0609.2004.12.022

中图分类号：

TG115 [金属的分析试验（金属材料试验）];

学科分类号：

摘要：

采用第一原理赝势平面波方法研究了NiAl X(X为 3d过渡金属 )合金体系的几何与电子结构。通过合金形成能的计算与分析发现 :合金化元素的外层价电子数对其在B2 NiAl中的占位有非常明显的影响 ,低价电子数的前过渡金属Sc、Ti、V与后过渡金属Zn主要占据Al原子位 ,具有未满d壳层高价电子数的Mn、Fe、Co则主要占据Ni原子位 ,而含有半满或满d壳层的Cr与Cu ,则既可占据Ni原子位也可占据Al原子位 ,但倾向于占据Ni原子位。随着合金化元素外层价电子数的增加 ,3d过渡金属优先占据Ni原子位的趋势增大 ,至Mn时达到最大 ,然后随着价电子数的进一步增加 ,这种趋势逐渐减小。通过对这些合金化元素价电子态密度图的变化 ,说明 3d过渡金属在B2 NiAl中的占位优先趋势

引用

页码：2102 / 2107

页数：6

共 14 条

[1]

Ternary site preference energies, size misfits and solid solution hardening in NiAl and FeAl. Medvedeva M I,Gornostyrev Y N,Novikov D L,et al. Acta Materialia . 1998

[2]

Concentration of point defects and site occupancy behavior in ternary NiAl alloys. Hao Y L,Yang R,Song Y,et al. Materials Science Engineering A Structural Materials Properties Microstructure and Processing . 2004

[3]

Statistical alchemi study of the site occupancies of Ti and Cu in NiAl. Wilson A W,Howe J M. Scripta Materialia . 1999

[4]

First principles study of site substitution of ternary elements in NiAl. Song Y,Guo Z X,Yang R,et al. Acta Materialia . 2001

[5]

Effect of accelerating voltage on planar and axial channeling in ordered intermetallic compounds. Munroe P R,Baker I. Journal of Materials Research . 1992

[6]

Site-occupation tendencies for ternary additions (Fe, Co,Ni) in beta-phase transition-metal aluminides. Balasubramanian M,Pease D M,Budnick J I,et al. Physical Review B Condensed Matter and Materials Physics . 1995

[7]

Site-distributions of Fe alloying additions to B2-ordered NiA. Anderson I M,Duncan A J,Bentley J. Intermeallics . 1999

[8]

Atomistic modeling of the site occupancies of Ti and Cu in NiAl. Bozzlo G,Noebe R D,Garces J. Scripta Materialia . 2000

[9]

Atomic distribution of alloying addition between sublattices in the intermetallic compounds Ni3 Al and NiAl. Allaverdova N V,Portnoy V K,Kucherenko L A,et al. Journal of the Less common Metals . 1988

[10]

A study of grainboundary structure in non-stoichiometric NiAl by atomistic simulation and electron microscopy. Richard B,Fonda W,Yan M,et al. Philosophical Magazine A . 1997

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