Atomistic modeling of pure Co and Co-Al system

被引：51

作者：

Dong, Wei-Ping ^{[1
]}

Kim, Hyun-Kyu ^{[1
]}

Ko, Won-Seok ^{[1
]}

Lee, Byeong-Moon ^{[1
]}

Lee, Byeong-Joo ^{[1
,2
]}

机构：

[1] Pohang Univ Sci & Technol POSTECH, Dept Mat Sci & Engn, Pohang 790784, South Korea

[2] Pohang Univ Sci & Technol POSTECH, Div Adv Nucl Engn, Pohang 790784, South Korea

来源：

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2012年 / 38卷

基金：

新加坡国家研究基金会; 中国国家自然科学基金;

关键词：

Modified embedded-atom method; Atomistic simulation; Co; Co-Al; Interfacial energy; METHOD INTERATOMIC POTENTIALS; TOTAL-ENERGY CALCULATIONS; EMBEDDED-ATOM POTENTIALS; TRANSITION-METAL ALUMINIDES; HIGH-TEMPERATURE ALLOYS; WAVE BASIS-SET; W-BASE ALLOYS; HCP METALS; 1ST-PRINCIPLES; CRYSTAL;

D O I：

10.1016/j.calphad.2012.04.001

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

Interatomic potentials for pure Co and the Co-Al binary system have been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) potential formalism. The potentials can describe various fundamental physical properties of the relevant materials in good agreement with experimental information. The potential is utilized to an atomistic computation of interfacial properties between fcc-Co (gamma) and Co3Al (gamma') phases. It is found that the anisotropy in the gamma/gamma' interfacial energy is relatively small and leaves a room for further modification by alloying other elements. The applicability of the atomistic approach to an elaborate alloy design of advanced Co-based superalloys through the investigation of the effect of alloying elements on interfacial and elastic properties is discussed. (C) 2012 Elsevier Ltd. All rights reserved.

引用

页码：7 / 16

页数：10

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