Atomistic modeling of the Ti-Al binary system

作者：Kim Young Kwang; Kim Hong Kyu; Jung Woo Sang; Lee Byeong Joo^*

来源：Computational Materials Science, 2016, 119: 1-8.

DOI：10.1016/j.commatsci.2016.03.038

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

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.

• 出版日期2016-6-15