Resolving phase stability in the Ti-O binary with first-principles statistical mechanics methods

Gunda, N. S.  Harsha; Puchala, Brian; Van der Ven, Anton

doi:10.1103/physrevmaterials.2.033604

Title: Resolving phase stability in the Ti-O binary with first-principles statistical mechanics methods

Journal Article · 30 March 2018 · Physical Review Materials

DOI: https://doi.org/10.1103/physrevmaterials.2.033604 · OSTI ID:1544302

Gunda, N. S. Harsha ^[1]; Puchala, Brian ^[2]; Van der Ven, Anton ^[1]

Univ. of California, Santa Barbara, CA (United States). Dept. of Materials
Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Materials Science and Engineering

The Ti-O system consists of a multitude of stable and metastable oxides that are used in wide ranging applications. In this work we investigate phase stability in the Ti-O binary from first principles. We perform a systematic search for ground state structures as a function of oxygen concentration by considering oxygen-vacancy and/or titanium-vacancy orderings over four parent crystal structures: (i) hcp Ti, (ii) ω-Ti, (iii) rocksalt, and (iv) hcp oxygen containing interstitial titanium. We explore phase stability at finite temperature using cluster expansion Hamiltonians and Monte Carlo simulations. The calculations predict a high oxygen solubility in hcp Ti and the stability of suboxide phases that undergo order-disorder transitions upon heating. Vacancy ordered rocksalt phases are also predicted at low temperature that disorder to form an extended solid solution at high temperatures. Predicted stable and metastable phase diagrams are qualitatively consistent with experimental observations, however, important discrepancies are revealed between first-principles density functional theory predictions of phase stability and the current understanding of phase stability in this system.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1544302

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 3 Vol. 2; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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