First-principles insights on phase stability of titanium interstitial alloys

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

doi:10.1103/PhysRevMaterials.2.083602

Title: First-principles insights on phase stability of titanium interstitial alloys

Journal Article · Tue Aug 07 00:00:00 EDT 2018 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.2.083602· OSTI ID:1544232

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

Univ. of California, Santa Barbara, CA (United States)

Titanium can dissolve unusually high concentrations of interstitial elements such as carbon and nitrogen to form a rich variety of compounds with beneficial structural and functional properties. Here, a first-principles statistical mechanics study was performed to predict phase stability in the Ti-C and Ti-N binaries. Density functional theory calculations were combined with the cluster-expansion approach to determine ground-state carbon-vacancy and nitrogen-vacancy orderings over the octahedral sites of hcp and fcc Ti. A large number of vacancy-ordered rocksalt phases were found to be stable at low temperature. Monte Carlo simulations showed that the ordered rocksalts transform to a disordered rocksalt that can tolerate high vacancy concentrations at intermediate to high temperatures. Clear trends in phase stability, rooted in electronic structure, are revealed upon a comparison of the calculated Ti-C and Ti-N phase diagrams with the Ti-O phase diagrams from a previous study [N. S. H. Gunda et al., Phys. Rev. Mater. 2, 033604 (2018)].

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

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

Grant/Contract Number:: DMR1436154; DMR-1720256; AC02-05CH11231

OSTI ID:: 1544232

Alternate ID(s):: OSTI ID: 1463209

Journal Information:: Physical Review Materials, Vol. 2, Issue 8; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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