Critical evaluation and thermodynamic modeling of the li-se and na-se binary systems using combined calphad and first-principles calculations method

HIGHLIGHTS

  • who: Jie Ma and colleagues from the School of Materials and Chemical Engineering, Anhui Jianzhu University, Hefei, China have published the research work: Critical Evaluation and Thermodynamic Modeling of the Li-Se and Na-Se Binary Systems Using Combined CALPHAD and First-Principles Calculations Method, in the Journal: Metals 2022, 12, 1349. of /2022/
  • what: In the present work, the first-principles density functional theory (DFT) method is introduced to calculate the lattice parameter of the intermetallic compound Li2 Se by using different van der Waal (vdW) methods (PBE, D3, D2, optB86b, optB88, DF, and . . .

     

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