Kim, Young-Kwang Kim, Hong-Kyu Jung, Woo-Sang Lee, Byeong-Joo 2024-01-20T04:02:16Z 2024-01-20T04:02:16Z 2021-09-04 2016-06-15 0927-0256 https://pubs.kist.re.kr/handle/201004/123966 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. English ELSEVIER SCIENCE BV CRYSTAL ELASTIC-CONSTANTS STACKING-FAULT ENERGIES PHASE-STABILITY 1ST-PRINCIPLES CALCULATIONS INTERATOMIC POTENTIALS ELECTRONIC-STRUCTURE TI3AL INTERMETALLICS ALLOYS FRACTURE Atomistic modeling of the Ti-Al binary system Article 10.1016/j.commatsci.2016.03.038 1 COMPUTATIONAL MATERIALS SCIENCE, v.119, pp.1 - 8 COMPUTATIONAL MATERIALS SCIENCE 119 1 8 scie scopus 000375070800001 2-s2.0-84962659779 Materials Science, Multidisciplinary Materials Science Article 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