Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pt-M (M = Al, Co, Cu, Mo, Ni, Ti, V) binary systems

被引：33

作者：

Kim, Jin-Soo ^{[1
]}

Seol, Donghyuk ^{[1
]}

Ji, Joonho ^{[1
]}

Jang, Hyo-Sun ^{[1
]}

Kim, Yongmin ^{[1
]}

Lee, Byeong-Joo ^{[1
]}

机构：

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

来源：

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2017年 / 59卷

基金：

新加坡国家研究基金会;

关键词：

Interatomic potentials; 2NN MEAM; Pt alloys; TIGHT-BINDING POTENTIALS; TRANSITION-METALS; THERMODYNAMIC ASSESSMENT; SURFACE SEGREGATION; ALLOYS; TEMPERATURE; ELEMENTS; PHASES; FCC; SIMULATIONS;

D O I：

10.1016/j.calphad.2017.09.005

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

Interatomic potentials for Pt-M (M = Al, Co, Cu, Mo, Ni, Ti, V) binary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAN) formalism. The parameters of pure Mo have also been newly developed to solve a problem in the previous 2NN MEAM potential in which the sigma and alpha-Mn structures become more stable than the bcc structure. The potentials reproduce various materials properties of alloys (structural, thermodynamic and order-disorder transition temperature) in reasonable agreements with relevant experimental data and other calculations. The applicability of the developed potentials to atomistic investigations for the shape and atomic configuration of Pt bimetallic nanoparticles is demonstrated.

引用

页码：131 / 141

页数：11

共 32 条

[1] Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pd-M (M = Al, Co, Cu, Fe, Mo, Ni, Ti) binary systems
Jeong, Ga-Un
Park, Chang Seo
Do, Hyeon-Seok
Park, Seul-Mi
Lee, Byeong-Joo
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2018, 62 : 172 - 186
[2] Second nearest-neighbor modified embedded-atom method interatomic potentials for the Co-M (M = Ti, V) binary systems
Oh, Sang-Ho
Seol, Donghyuk
Lee, Byeong-Joo
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2020, 70
[3] Second nearest-neighbor modified embedded-atom method interatomic potentials for the Mo-M (M = Al, Co, Cr, Fe, Ni, Ti) binary alloy systems
Oh, Sang-Ho
Kim, Jin-Soo
Park, Chang Seo
Lee, Byeong-Joo
COMPUTATIONAL MATERIALS SCIENCE, 2021, 194
[4] Second-nearest-neighbor modified embedded-atom method interatomic potential for V-M (M = Cu, Mo, Ti) binary systems
Wang, Jaemin
Lee, Byeong-Joo
COMPUTATIONAL MATERIALS SCIENCE, 2021, 188 (188)
[5] Second-nearest-neighbor modified embedded-atom method interatomic potential for Cu-M (M = Co, Mo) binary systems
Wang, Jaemin
Oh, Sang-Ho
Lee, Byeong-Joo
COMPUTATIONAL MATERIALS SCIENCE, 2020, 178
[6] Second nearest-neighbor modified embedded atom method interatomic potentials for Na-M-Sn (M = Cu, Mn, Ni) ternary systems
Kim, Yongmin
Lee, Byeong-Joo
COMPUTATIONAL MATERIALS SCIENCE, 2022, 206
[7] Second nearest-neighbor modified embedded-atom method interatomic potentials for the Zr-X (X = Co, Fe, Ni) binary alloys
Moghaddam, Ahmad Ostovari
Fereidonnejad, Rahele
Moaddeli, Mohammad
Mikhailov, Dmitry
Vasenko, Andrey S.
Trofimov, Evgeny
COMPUTATIONAL MATERIALS SCIENCE, 2025, 247
[8] A second nearest-neighbor modified embedded-atom method combined with a charge equilibration interatomic potential for the Al-O binary system
Lee, Ji-Su
Ji, Joonho
Oh, Sang-Ho
Lee, Byeong-Joo
COMPUTATIONAL MATERIALS SCIENCE, 2023, 230
[9] Second nearest-neighbor modified embedded atom method interatomic potentials for the Na unary and Na-Sn binary systems
Kim, Yongmin
Ko, Won-Seok
Lee, Byeong-Joo
COMPUTATIONAL MATERIALS SCIENCE, 2020, 185
[10] Modified embedded-atom method interatomic potentials for the Ni-Co binary and the Ni-Al-Co ternary systems
Kim, Young-Kwang
Jung, Woo-Sang
Lee, Byeong-Joo
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2015, 23 (05)

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