A second nearest-neighbor modified embedded-atom method combined with a charge equilibration interatomic potential for the Al-O binary system

被引：4

作者：

Lee, Ji-Su ^{[1
]}

Ji, Joonho ^{[1
]}

Oh, Sang-Ho ^{[1
]}

Lee, Byeong-Joo ^{[1
]}

机构：

[1] Pohang Univ Sci & Technol POSTECH, Dept Mat Sci & Engn, Pohang 37673, South Korea

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2023年 / 230卷

关键词：

Interatomic potential; Molecular dynamics; Modified embedded-atom method; Charge equilibration; Al-O binary system; ALUMINUM-OXIDE; SURFACE; DYNAMICS; ALPHA-AL2O3; STABILITY;

D O I：

10.1016/j.commatsci.2023.112505

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An interatomic potential for the Al-O binary system has been developed within the formalism of the second nearest-neighbor modified embedded atom method (2NNMEAM) potential integrated with a charge equilibrium model (Qeq). The characteristics of aluminum oxide (energetic, structural, elastic and thermal stability) reproduced by this potential are in good agreements with experimental and first-principle calculations. As a result of tensile strain molecular dynamics simulation using the developed potential, the amorphous aluminum oxide thin film showed a remarkable elongation of more than 80 %, consistent with experiments and other simulations. This highly reproducible potential of the Al-O binary system is expected to be applied in fields utilizing alumina nanofilms.

引用

页数：7

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