磷对NiAl弹性模量和韧塑性影响的第一原理研究

中国民航大学学报

• 基础科学 • 上一篇

磷对NiAl弹性模量和韧塑性影响的第一原理研究

胡雪兰^a，罗阳^a，赵若汐^a，宋庆功^b

（中国民航大学a.中欧航空工程师学院；b.理学院，天津300300）

收稿日期:2016-05-11 修回日期:2016-06-12 出版日期:2016-12-26 发布日期:2016-12-28
作者简介:胡雪兰（1982—），女，山东金乡人，副教授，博士，研究方向为高温结构材料NiAl金属间化合物力学性能.
基金资助:
国家自然科学基金项目（51201181）

Effect of P on mechanical properties of NiAl intermetallics

HU Xuelan^a, LUO Yang^a, ZHAO Ruoxi^a, SONG Qinggong^b

(a. Sino-European Institute of Aviation Engineering; b. College of Science, CAUC, Tianjin 300300, China)

Received:2016-05-11 Revised:2016-06-12 Online:2016-12-26 Published:2016-12-28

摘要/Abstract

摘要：

NiAl金属间化合物是航空航天工业中用来制造航空发动机涡轮叶片等关键部件的新型高温材料，但室温脆性严重阻碍了其应用。杂质效应是影响其力学性能的一个重要因素。本研究应用量子力学第一原理的方法，利用Vienna Ab-inito Simulation Package（VASP）软件研究了杂质元素磷（P）对NiAl 金属间化合物的结构和力学性能的影响。通过计算P原子在NiAl中的溶解能，得出P原子既可以替代NiAl 中的Ni 原子又可以替代Al 原子，主要取决于P 原子在NiAl中的周围环境中Ni和Al的化学计量比。在大多数化学计量范围内P更易于占据Al 替代位，只有在极其富Al 的情况下，P原子才会占据Ni 原子位置。通过计算纯NiAl 体系和加入P后的NiAl体系的弹性模量并结合经验判据，得出P 的存在增大了NiAl 的局域硬度，并且增大了NiAl的局部脆性和塑性变形阻力，在NiAl 中为有害元素。

关键词: NiAl金属间化合物, 杂质P, 力学性能, 第一性原理

Abstract:

NiAl intermetallics is a new type of high-temperature structural material that can be applied in aerospace industry to fabricate key parts of air engine turbine blades. However, poor ductility at low temperatures limits its technological assignments and applications. Impurity is one of those important factors that can have strong effects on the mechanical properties of NiAl. By using a first-principle method, the effect of P on the structure and mechanical properties of NiAl intermetallics is studied with VASP. By calculating the dissolution energy of P atoms in NiAl, it can be concluded that the P atom can either replace the Ni atom site or the Al atom site, which mainly depends on the stoichiometric ratio of Al and Ni in the surrounding environment of P atoms in NiAl. In most stoichiometric range P prefers to occupy Al substitution, except in the case of Al-rich. The 'local elastic constants'results together with the empirical criterions indicate the presence of P can cause an increase of the local brittleness and adecrease of the local ductility of NiAl which is a harmful element in NiAl.

Key words: NiAl intermetallic, Phosphorus impurity, mechanical properties, first principle

中图分类号:

TG135

胡雪兰，罗阳，赵若汐，宋庆功. 磷对NiAl弹性模量和韧塑性影响的第一原理研究[J]. 中国民航大学学报.

HU Xuelan, LUO Yang, ZHAO Ruoxi, SONG Qinggong. Effect of P on mechanical properties of NiAl intermetallics[J]. .

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磷对NiAl弹性模量和韧塑性影响的第一原理研究

Effect of P on mechanical properties of NiAl intermetallics

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