Atomic and electronic basis for solutes strengthened (010) anti-phase boundary of L12 Co3(Al, TM): A comprehensive first-principles study

被引：49

作者：

Wang, William Yi ^{[1
]}

Xue, Fei ^{[2
]}

Zhang, Ying ^{[1
]}

Shang, Shun-Li ^{[3
]}

Wang, Yi ^{[3
]}

Darling, Kristopher A. ^{[4
]}

Kecskes, Laszlo J. ^{[4
]}

Li, Jinshan ^{[1
]}

Hui, Xidong ^{[2
]}

Feng, Qiang ^{[2
]}

Liu, Zi-Kui ^{[3
]}

机构：

[1] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China

[2] Univ Sci & Technol Beijing, State Key Lab Adv Met & Mat, Beijing 100083, Peoples R China

[3] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

[4] US Army Res Lab, Weap & Mat Res Directorate, RDRL WMM B, Aberdeen Proving Ground, MD 21005 USA

来源：

ACTA MATERIALIA | 2018年 / 145卷

基金：

中国国家自然科学基金;

关键词：

Anti-phase boundary; Bonding charge density; Lattice distortion; Ising chain; SINGLE-CRYSTAL SUPERALLOYS; HIGH-TEMPERATURE ALLOYS; LATTICE MISFIT; AB-INITIO; STACKING-FAULTS; SOLID-SOLUTIONS; PLANAR DEFECTS; CREEP-BEHAVIOR; CO; AL;

D O I：

10.1016/j.actamat.2017.10.041

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The crystallographic and electronic structures of (010) APB of L1(2) Co3Al0.75TM0.25 are studied by high resolution transmission electron microscopy and first-principles calculations. Effects of solute atoms (TM = Cr, Hf, Mo, Ni, Re, Ru, Ta, Ti, W and Y) on the formation energy, lattice parameters/distortion, magnetism, and bonding strength of the (010) APB in Co3Al0.75TM0.25 are obtained from first-principles calculations. Comparing to the equilibrium volume of Co3Al, it is found that the volume change of the Co3Al0.75TM0.25 with and without the presence of APB increases linearly with the volume of the corresponding FCC elements, indicating the contribution of the solute atoms on lattice distortion of bulk and (010) APB. Particularly, the strong dependence of the APB energy on the composition is comprehensively discussed together with the available experimental and theoretical data in the literature. The negative (010) APB energy indicates that the formation of (010) APB could stabilize the ordered L1(2) (or the FCC lattice) Co3Al, and the local L1(2) -> D0(22) phase transformation can occur. The physical natures of lattice distortions caused by the fault layers of APB and the solute atoms are characterized by bonding charge density. It is found that the solute atoms, occupying Al site of L1(2) phase and its (010) APB, increase the local bonding strength along (010) through the electron redistribution during forming the chemical bonds with Co, revealing an intrinsic solid-solution strengthening mechanism. This work provides an insight into the atomic and electronic basis for solid-solution strengthening mechanism of L1(2) Co3Al0.75TM0.25. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：30 / 40

页数：11

共 75 条

[11] THE COMPOSITIONAL DEPENDENCE OF ANTIPHASE-BOUNDARY ENERGIES AND THE MECHANISM OF ANOMALOUS FLOW IN NI3AL ALLOYS [J].