First-principles insights on phase stability of titanium interstitial alloys
Abstract
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)].
- Authors:
-
- Univ. of California, Santa Barbara, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- National Science Foundation (NSF); USDOE Office of Science (SC)
- OSTI Identifier:
- 1544232
- Alternate Identifier(s):
- OSTI ID: 1463209
- Grant/Contract Number:
- DMR1436154; DMR-1720256; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 2; Journal Issue: 8; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Gunda, N. S. Harsha, and Van der Ven, Anton. First-principles insights on phase stability of titanium interstitial alloys. United States: N. p., 2018.
Web. doi:10.1103/PhysRevMaterials.2.083602.
Gunda, N. S. Harsha, & Van der Ven, Anton. First-principles insights on phase stability of titanium interstitial alloys. United States. https://doi.org/10.1103/PhysRevMaterials.2.083602
Gunda, N. S. Harsha, and Van der Ven, Anton. Tue .
"First-principles insights on phase stability of titanium interstitial alloys". United States. https://doi.org/10.1103/PhysRevMaterials.2.083602. https://www.osti.gov/servlets/purl/1544232.
@article{osti_1544232,
title = {First-principles insights on phase stability of titanium interstitial alloys},
author = {Gunda, N. S. Harsha and Van der Ven, Anton},
abstractNote = {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)].},
doi = {10.1103/PhysRevMaterials.2.083602},
journal = {Physical Review Materials},
number = 8,
volume = 2,
place = {United States},
year = {Tue Aug 07 00:00:00 EDT 2018},
month = {Tue Aug 07 00:00:00 EDT 2018}
}
Web of Science
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