|About this Abstract
||Materials Science & Technology 2017
||Phase Stability, Diffusion Kinetics, and Their Applications (PSDK-XII)
||Large-scale Comparison between ab Initio and CalPhaD Phase Stabilities
||Moritz to Baben, Klaus Hack
|On-Site Speaker (Planned)
||Moritz to Baben
Thermodynamic modelling needs robust Gibbs energy minimization software and thermodynamic data. Owing to the achievements of Gunnar Eriksson [1-3] the first condition is met today. The second is still dependent on material systems. Here, phase stability data retrieved from an open ab initio database  is compared to the SGTE (Scientific Group Thermodata Europe) pure substances database. In total, excellent agreement is observed for the enthalpy of formation. A few exceptions to the rule will be discussed. Additionally, entropy and heat capacity at 298K are calculated based on the elastic properties  using the Debye model. Comparison with SGTE shows excellent agreement for the entropy while heat capacities cannot be reliably obtained using the Debye model. Possible reasons will be discussed.
: Eriksson, Chemica Scripta 8 (1975) 100.
: Eriksson, Hack, Metallurgical Transactions B 21 (1990) 1013.
: Bale, Eriksson et al., Calphad 26 (2002) 189.
||Definite: At-meeting proceedings