Research

POSTECH ICMELaboratory

First-principles Density Functional Calculation

  • Computational Materials Science for Structural and Energy Materials

    First-principles Density Functional Calculation

    We are performing an atomic-scale analysis of the structure and energetics of the various crystal structures of compounds.

<대표논문>

  • 1. "First-principles study of crystal structure and stability of T1 precipitates in Al-Li-Cu alloys", Acta Materialia 145, 337 (2018)
  • 2. "Energetics of native defects, solute partitioning, and interfacial energy of Q precipitate in Al-Cu-Mg-Si alloys", Acta Materialia 154, 207 (2018)
  • 3. "Interfacial stability of θ′//Al in Al-Cu alloys", Scripta Materialia 159, 99 (2019)
  • 4. "First-principles calculations of bulk and interfacial thermodynamic properties of the T1 phase in Al-Cu-Li alloys", Scripta Materialia 202, 114009 (2021)
  • 5. "Understanding off-stoichiometry of Q-phase in Al-Cu-Mg-Si alloys", Scripta Materialia 248, 116144 (2024)