Design of the composition database of high entropy alloy with FCC structure by combining thermodynamic model and first principles calculations
High-entropy alloys are newly developed alloys that are composed, by definition, of at least five principal elements with concentrations in the range of 5-35 at ％. A new approach concerning the design of high entropy alloy based on thermodynamic consideration is presented in this paper. The Gibbs energy, enthalpy and entropy of formation of the high entropy alloy mixing from the room-temperature stable elements are calculated by combining two-sublattice model and first-principles total energy calculations. The site occupancy and ordering behaviours of the elements on sublattices are considered in detail that high entropy alloy should correspond to a disordered state. A thermodynamic database containing 50 metallic elements was constructed, and the thermodynamic function and site occupying fraction of elements on sublattices were predicted for a series of multiple principal alloys from available literatures and our new exploration. The results show that Al always prefers occupying sublattice la, Cr and rare earth elements always occupy die sublattice 3c, while the site occupying preferences of other elements depend on the certain composition. Some new high entropy alloys are recommended.
High-entropy alloy Site occupancy Order-disorder transformation Thermodynamic modeling First-principles calculations
Bo Wu Qiang Li Pinqiang Dai Hongbin Zhan Dian Tang Maohua Lin Chaohui Zhang Jinbiao Fu Lu Chen Tuo Chen Guoxin Ye Werjun Zhang Yanjun Shao
School of Materials Science and Engineering, Fuzhou University, University Park, Fuzhou 350108, China
国际会议
The 2nd Asian Materials Database Symposium(第二届亚洲材料数据库会议 AMDS 2010)
三亚
英文
165-176
2010-03-10（万方平台首次上网日期，不代表论文的发表时间）