DOI: 10.1063/1.2838747. First-principles study of the effect of nitrogen vacancies on the decomposition pattern in cubic Ti1−xAlxN1−y

First-principles study of the effect of nitrogen vacancies on the decomposition pattern in cubic Ti1−xAlxN1−y

10.1063/1.2838747

Crossref journal-article

AIP Publishing

Applied Physics Letters (317)

Abstract

The effect of nitrogen substoichiometry on the isostructural phase stabilities of the cubic Ti1−xAlxN1−y system has been investigated using first-principles calculations. The preferred isostructural decomposition pattern in these metastable solid solutions was predicted from the total energy calculations on a dense concentration grid. Close to the stoichiometric Ti1−xAlxN1 limit, N vacancies increase the tendency for phase separation as N sticks to Al while the vacancies prefers Ti neighbors. For nitrogen depleated conditions, N sticks to Ti forming TiNδ (0&lt;δ&lt;1) while Al tends to form nitrogen-free fcc-Al or Al–Ti alloys.

Bibliography

Alling, B., Karimi, A., Hultman, L., & Abrikosov, I. A. (2008). First-principles study of the effect of nitrogen vacancies on the decomposition pattern in cubic Ti1âxAlxN1ây. Applied Physics Letters, 92(7).

Authors 4

B. Alling (first)
A. Karimi (additional)
L. Hultman (additional)
I. A. Abrikosov (additional)

References 13 Referenced 48

10.1116/1.1503784 / J. Vac. Sci. Technol. A (2002)
10.1063/1.1608464 / Appl. Phys. Lett. (2003)
10.1103/PhysRevB.75.045123 / Phys. Rev. B (2007)
10.1016/S0079-6786(00)00006-6 / Prog. Solid State Chem. (2000)
10.1103/PhysRevLett.76.4203 / Phys. Rev. Lett. (1996)
10.1103/PhysRevB.56.9319 / Phys. Rev. B (1997)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. (1996)
10.1103/PhysRevB.50.17953 / Phys. Rev. B (1994)
10.1103/PhysRevB.49.14251 / Phys. Rev. B (1994)
10.1103/PhysRevB.59.1758 / Phys. Rev. B (1999)
10.1103/PhysRevB.46.5055 / Phys. Rev. B (1992)
10.1063/1.1568521 / J. Appl. Phys. (2003)
10.1063/1.2786871 / J. Appl. Phys. (2007)

Dates

Type	When
Created	17 years, 6 months ago (Feb. 21, 2008, 6:43 p.m.)
Deposited	2 years, 2 months ago (June 23, 2023, 8:25 p.m.)
Indexed	1 month, 1 week ago (July 30, 2025, 6:50 a.m.)
Issued	17 years, 6 months ago (Feb. 18, 2008)
Published	17 years, 6 months ago (Feb. 18, 2008)
Published Online	17 years, 6 months ago (Feb. 21, 2008)
Published Print	17 years, 6 months ago (Feb. 18, 2008)

Funders 0

None

BibTeX

@article{Alling_2008, title={First-principles study of the effect of nitrogen vacancies on the decomposition pattern in cubic Ti1−xAlxN1−y}, volume={92}, ISSN={1077-3118}, url={http://dx.doi.org/10.1063/1.2838747}, DOI={10.1063/1.2838747}, number={7}, journal={Applied Physics Letters}, publisher={AIP Publishing}, author={Alling, B. and Karimi, A. and Hultman, L. and Abrikosov, I. A.}, year={2008}, month=feb }

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