Atomistic modeling of the Ti-Al binary system

Young Kwang Kim; Hong Kyu Kim; Woo Sang Jung; Byeong Joo Lee

doi:10.1016/j.commatsci.2016.03.038

Atomistic modeling of the Ti-Al binary system

Young Kwang Kim
, Hong Kyu Kim
, Woo Sang Jung
, Byeong Joo Lee

Research output: Contribution to journal › Article › peer-review

101 Citations (Scopus)

Abstract

An interatomic potential for the Ti-Al binary system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. This potential describes fundamental materials properties (structural, thermodynamic, elastic, defect, deformation and thermal properties) of Ti-Al alloys in good agreements with experimental or first-principles data. The transferability and applicability of the present potential to atomic-scale investigations for Ni-based superalloys or Ti-Al based alloys are demonstrated.

Original language	English
Pages (from-to)	1-8
Number of pages	8
Journal	Computational Materials Science
Volume	119
DOIs	https://doi.org/10.1016/j.commatsci.2016.03.038
Publication status	Published - 15 Jun 2016

Bibliographical note

Publisher Copyright:
© 2016 Elsevier B.V. All rights reserved.

Keywords

Atomistic simulation
Modified embedded-atom method
Ni-based superalloys
Ti-Al binary system
Ti-based alloys

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10.1016/j.commatsci.2016.03.038

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title = "Atomistic modeling of the Ti-Al binary system",

abstract = "An interatomic potential for the Ti-Al binary system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. This potential describes fundamental materials properties (structural, thermodynamic, elastic, defect, deformation and thermal properties) of Ti-Al alloys in good agreements with experimental or first-principles data. The transferability and applicability of the present potential to atomic-scale investigations for Ni-based superalloys or Ti-Al based alloys are demonstrated.",

keywords = "Atomistic simulation, Modified embedded-atom method, Ni-based superalloys, Ti-Al binary system, Ti-based alloys",

author = "Kim, \{Young Kwang\} and Kim, \{Hong Kyu\} and Jung, \{Woo Sang\} and Lee, \{Byeong Joo\}",

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doi = "10.1016/j.commatsci.2016.03.038",

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AU - Kim, Hong Kyu

AU - Jung, Woo Sang

AU - Lee, Byeong Joo

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Y1 - 2016/6/15

N2 - An interatomic potential for the Ti-Al binary system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. This potential describes fundamental materials properties (structural, thermodynamic, elastic, defect, deformation and thermal properties) of Ti-Al alloys in good agreements with experimental or first-principles data. The transferability and applicability of the present potential to atomic-scale investigations for Ni-based superalloys or Ti-Al based alloys are demonstrated.

AB - An interatomic potential for the Ti-Al binary system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. This potential describes fundamental materials properties (structural, thermodynamic, elastic, defect, deformation and thermal properties) of Ti-Al alloys in good agreements with experimental or first-principles data. The transferability and applicability of the present potential to atomic-scale investigations for Ni-based superalloys or Ti-Al based alloys are demonstrated.

KW - Atomistic simulation

KW - Modified embedded-atom method

KW - Ni-based superalloys

KW - Ti-Al binary system

KW - Ti-based alloys

UR - https://www.scopus.com/pages/publications/84962659779

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DO - 10.1016/j.commatsci.2016.03.038

M3 - Article

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VL - 119

SP - 1

EP - 8

JO - Computational Materials Science

JF - Computational Materials Science

ER -

Atomistic modeling of the Ti-Al binary system

Abstract

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Keywords

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