Ab initio thermodynamic properties of certain compounds in Nd-Fe-B system

Adie Tri Hanindriyo,Soumya Sridar,K.C. Hari Kumar,Kenta Hongo,Ryo Maezono

Computational Materials Science（2020）

引用 4|浏览0

暂无评分

摘要

•Ab initio calculation of formation enthalpy of Nd-Fe-B compounds with GGA + U method.•Phonon calculation of compounds to obtain heat capacity for 300 < T < 3000 K.•Re-optimization of binary Nd-B phase diagram using ab initiocalculation results.•Improvement especially from results for NdB6 compound.

查看译文

关键词

Ab initio,DFT + U,Phonon,Nd-Fe-B,Nd-B,Nd-Fe

AI 理解论文

溯源树

样例

生成溯源树，研究论文发展脉络

Chat Paper

正在生成论文摘要