[G] Hydrogen and Battery Related Materials

1:00 PM - 1:15 PM JST(4:00 AM - 4:15 AM UTC)

[100] Phase Stability Analysis of Phase in Li–Sn–Zn Alloys Based on First-Principles Calculations

○Koushin Okuzono¹, Takao Tumuraya², Hiroki Miyaoka³, Shigehito Isobe⁴ (1. Kumamoto Univ., 2. Magnesium Research Center, Kumamoto Univ., 3. Hiroshima Univ., 4. Hokkaido Univ.)

Keywords:

first-principles calculations,ammonia synthesis,Li–Sn–Zn alloys,D021 phase

First-principles calculations of Li₁₈Sn_6-xZn_x (x=0-5) revealed negative formation enthalpies, indicating that the D0₂₁ phase is thermodynamically stable. Zn substitution also caused an overall lattice volume decrease.