Thermodynamic modeling of the Ca-Sn system based on finite temperature quantities from first-principles and experiment

M. Ohno, A. Kozlov, R. Arroyave, Z. K. Liu, R. Schmid-Fetzer

Research output: Contribution to journalArticlepeer-review

28 Scopus citations

Abstract

The thermodynamic model of the Ca-Sn system was obtained, utilizing the first-principles total energies and heat capacities calculated from 0 K to the melting points of the major phases. Since the first-principles result for the formation energy of the dominating Ca2Sn intermetallic phase is drastically different from the reported experimental data, we performed two types of thermodynamic modeling: one based on the first-principles output and the other based on the experimental data. In the former modeling, the Gibbs energies of the intermetallic compounds were fully quantified from the first-principles finite temperature properties and the superiority of the former thermodynamic description is demonstrated. It is shown that it is the combination of finite temperature first-principle calculations and the Calphad modeling tool that provides a sound basis for identifying and deciding on conflicting key thermodynamic data in the Ca-Sn system.

Original languageEnglish (US)
Pages (from-to)4939-4951
Number of pages13
JournalActa Materialia
Volume54
Issue number18
DOIs
StatePublished - Oct 1 2006

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

Fingerprint Dive into the research topics of 'Thermodynamic modeling of the Ca-Sn system based on finite temperature quantities from first-principles and experiment'. Together they form a unique fingerprint.

Cite this