Phase stability of fe from first principles: atomistic spin dynamics coupled with ab initio molecular dynamics simulations and thermodynamic integration

HIGHLIGHTS

• who: Davide Gambino from the DepartmentLinku00f6ping University have published the research: Phase stability of Fe from first principles: Atomistic spin dynamics coupled with ab initio molecular dynamics simulations and thermodynamic integration, in the Journal: (JOURNAL) of 26/Oct/2022
• what: The authors show the feasibility and accuracy of the calculation of phase stability in magnetic systems with ab initio methods and thermodynamic integration by sampling the magnetic and vibrational phase space with coupled atomistic spin dynamics-ab initio molecular dynamics simulations where energies and interatomic forces are calculated with density functional theory. The authors attempt . . .
  

   

  

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