Browsing CALPHAD Assessments by Subject "DFT calculations"

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    • Modeling of Fe–W phase diagram using first principles and phonons calculations 

      Aurélie Jacob; Clemens Schmetterer; Lorenz Singheiser; Angus Gray-Weale; Bengt Hallstedt; Andrew Watson
      In the present work, new descriptions of the thermodynamic properties of the Fe–W system were established based on the Calphad approach using the PARROT module of the Thermo-Calc software. For the present work, existing ...