Thermodynamic analysis of the Ti-Zr-H ternary phase diagram

Shusuke Ukita, Hiroshi Ohtani, Mitsuhiro Hasebe

Research output: Contribution to journalConference articlepeer-review

4 Citations (Scopus)

Abstract

A thermodynamic analysis of the Ti-Zr-H ternary system has been performed by combining first-principles calculations with the CALPHAD approach. To enable the thermodynamic description of the binary systems, the results from our previous evaluation were adopted for the Ti-H, Zr-H, and Ti-Zr systems. The ternary compound, Ti2ZrH4, with an Fd3̄m -type crystal structure, exists over a wide composition range, and the (Ti) 2(Zr)1(H,Va)4-type three-sublattice model was applied to describe its thermodynamic properties. Because of the lack of experimental information available, the enthalpy of formation of the Ti 2ZrH4 phase was evaluated using the Full Potential Linearized Augmented Plane Wave method, and the estimated values were introduced into a CALPHAD-type thermodynamic analysis with some other experimental information. The calculated phase diagrams and the hydrogen isotherms were in good accordance with previous experimental results. Our calculations revealed that the ternary compound decomposes into a bcc and gas phase in the vicinity of 1270K.

Original languageEnglish
Pages (from-to)989-992
Number of pages4
JournalAdvanced Materials Research
Volume24-25
Publication statusPublished - 2007 Jan 1
Externally publishedYes
EventPRICM 6: The 6th Pacific Rim International Conference on Advanced Materials and Processing - Jeju Island, Korea, Republic of
Duration: 2007 Nov 52007 Nov 9

Keywords

  • Hydrogen storage alloys
  • Ternary hydride
  • Thermodynamic analysis

ASJC Scopus subject areas

  • Engineering(all)

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