Fast free-energy calculations for unstable high-temperature phases

Article

关键词: GROUP-IV METALS;    AUGMENTED-WAVE METHOD;    BCC PHASE;    PHONON-DISPERSION;    ELASTIC-CONSTANTS;    TRANSFORMATION;    ZIRCONIUM;    DYNAMICS;   

DOI  :  10.1103/PhysRevB.86.054119

来源: SCIE

【 摘 要 】

We present a fast and accurate method to calculate vibrational properties for mechanically unstable high-temperature phases that suffer from imaginary frequencies at zero temperature. The method is based on standard finite-difference calculations with optimized large displacements and is significantly more efficient than other methods. We demonstrate its application for calculation of phonon dispersion relations, free energies, phase-transition temperatures, and vacancy-formation energies for body-centered-cubic high-temperature phases of Ti, Zr, and Hf.

【 授权许可】

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