The Phase Stability, Thermodynamics Properties and Electronic Structures of L1(2)-Type Al3Sc and Al3Y under High Pressures

作者：Duan Yong-Hua^*; Huang Bo; Sun Yong; Peng Ming-Jun; Zhou Sheng-Gang

来源：Chinese Physics Letters, 2014, 31(8): 088101.

DOI：10.1088/0256-307X/31/8/088101

• X-RAY
• COMPRESSIBILITY
• TRIALUMINIDES
• SCANDIUM
• SCAL3

The phase stability, thermodynamics properties and electronic structures of L1(2)-Al3Sc and Al3Y compounds under pressure up to 40 GPa are investigated by using first-principles within a local density approximation. The results of formation energies show that Al3Sc is more stable than Al3Y and the stability of Al3Sc will be better with the increasing pressure. The Gibbs free energy, heat capacity, Debye temperature and thermal expansion coefficient are also investigated. The decreasing density of states at the Fermi level and the strengthening Sc/Y-d orbital hybridization with Al (s, p) under high pressure lead to the observed increase of the structural stability for L1(2)-Al3Sc and Al3Y under pressures.

• 出版日期2014-8
• 单位昆明理工大学