Al3Sc和Al3Zr金属间化合物热力学性质的第一性原理计算

金属学报

2013, Vol. 29

Issue (4): 501-505

论文

本期目录 | 过刊浏览

Al₃Sc和Al₃Zr金属间化合物热力学性质的第一性原理计算

张旭东^1,2),王绍青¹⁾

1) 中国科学院金属研究所沈阳材料科学国家(联合)实验室, 沈阳 110016
2) 沈阳工业大学理学院, 沈阳 110870

FIRST-PRINCIPLES INVESTIGATION OF THE THERMODYNAMICS PROPERTIES OF Al₃Sc AND Al₃Zr INTERMETALLICS

ZHANG Xudong^1,²⁾, WANG Shaoqing¹⁾

1) Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences,Shenyang 110016
2) School of Science, Shenyang University of Technology, Shenyang 110870

引用本文:

张旭东,王绍青. Al₃Sc和Al₃Zr金属间化合物热力学性质的第一性原理计算[J]. 金属学报, 2013, 29(4): 501-505.
ZHANG Xudong, WANG Shaoqing. FIRST-PRINCIPLES INVESTIGATION OF THE THERMODYNAMICS PROPERTIES OF Al₃Sc AND Al₃Zr INTERMETALLICS[J]. Acta Metall Sin, 2013, 29(4): 501-505.

全文: PDF(444 KB)

摘要:

应用以密度泛函理论和密度泛函微扰理论为基础的平面波赝势方法, 利用第一性原理ABINIT软件, 采用模守恒赝势和局域密度近似计算了L1₂结构Al₃Sc和Al₃Zr金属间化合物的结构和热力学性质. 合金形成焓和结合能的计算结果表明,2种金属间化合物都有比较强的合金化能力, Al₃Zr较Al₃Sc具有更强的结构稳定性. 通过热力学性质的计算, 给出了2种金属间化合物的自由能、定容比热、熵、体积弹性模量和热膨胀率随温度的变化趋势. 体积弹性模量随温度变化关系的结果表明, Al₃Sc和Al₃Zr析出相有利于提高铝合金的高温抗蠕变性能. 热膨胀随温度的变化关系及Sc和Zr在Al基体中的扩散速率解释了采用Sc和Zr复合微合金化的铝基合金焊丝改善焊缝的强度和提高抗热裂能力的机理.

关键词 ：铝合金, 第一性原理计算, 结构特性, 热力学特性

Abstract：

A first-principles investigation of the structural and thermodynamic properties of Al₃Sc and Al₃Zr intermetallics has been conducted using the norm--conserving pseudopotentials within the local density approximation in the frame of the density functional theory (DFT) and the density functional perturbation theory (DFPT) with the ABINIT code. The calculated formation enthalpy and cohesive energy results show that both phases have strong alloying ability and Al₃Zr has a higher structural stability than Al₃Sc phase. By means of calculations, the relationships of the vibrational free energy constant-volume specific heats entropy bulk modulus and thermal expansion with the elevated temperatures are given. The calculated bulk modulus indicates that Al₃Sc and Al₃Zr phases can improve the high-temperature creep resistance properties of aluminum alloys. The calculated datum of the thermal expansion and the diffusion speed of Sc and Zr in Al can explain the mechanismthat the solder wire with Sc and Zr can improve the strength of welding gap and the resistance ability of hot crack.

Key words： aluminum alloy first-principles calculation structural property thermodynamic property

收稿日期: 2012-11-05

基金资助:

国家重点基础研究发展计划项目 2011CB606403和中国科学院“十一五”信息化专项项目INFO115--B01资助

作者简介: 张旭东, 男, 满族, 1979年生, 讲师, 博士生

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