Data for: Reconciling SGTE and ab initio enthalpies of the elements

Published: 9 November 2017| Version 2 | DOI: 10.17632/h2ggh95f9m.2
Axel van de Walle


Heats of transformation between allotropes of selected elements with fcc, bcc or hcp ground states. Table contains: (1) Element name (2) Phase transition (ground state structure -> higher energy structure) (3) SGTE (Scientific Group Thermodata Europe) heat of transformation (eV) (4) Calculated ab initio heat of transformation obtained with the inflection-detection method (eV) (5) Flag indicating if the higher energy structure is mechanically stable. (6) Calculated ab initio heat of transformation obtained by constraining the unit cell shape but not the volume (eV). File format: coma-separated values, UNIX-style end-of-line.



Thermodynamics, Modeling in Materials Science, Solid State Physics