DSpace at KISTKIST Article2016

Atomistic modeling of the Ti-Al binary system

Authors
Kim, Young-Kwang; Kim, Hong-Kyu; Jung, Woo-Sang; Lee, Byeong-Joo
Issue Date
2016-06-15
Publisher
ELSEVIER SCIENCE BV
Citation
COMPUTATIONAL MATERIALS SCIENCE, v.119, pp.1 - 8
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. (C) 2016 Elsevier B.V. All rights reserved.
Keywords
CRYSTAL ELASTIC-CONSTANTS; STACKING-FAULT ENERGIES; PHASE-STABILITY; 1ST-PRINCIPLES CALCULATIONS; INTERATOMIC POTENTIALS; ELECTRONIC-STRUCTURE; TI3AL; INTERMETALLICS; ALLOYS; FRACTURE; CRYSTAL ELASTIC-CONSTANTS; STACKING-FAULT ENERGIES; PHASE-STABILITY; 1ST-PRINCIPLES CALCULATIONS; INTERATOMIC POTENTIALS; ELECTRONIC-STRUCTURE; TI3AL; INTERMETALLICS; ALLOYS; FRACTURE; Modified embedded-atom method; Atomistic simulation; Ni-based superalloys; Ti-based alloys; Ti-Al binary system
ISSN
0927-0256
URI
https://pubs.kist.re.kr/handle/201004/123966
DOI
10.1016/j.commatsci.2016.03.038
Appears in Collections:
KIST Article > 2016
Files in This Item:
There are no files associated with this item.
Export
RIS (EndNote)
XLS (Excel)
XML
Show Full Item Record

qrcode

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

BROWSE