- Publication Date:

- Grant/Contract Number:
- AC05-00OR22725

- Type:
- Publisher's Accepted Manuscript

- Journal Name:
- Physical Review B

- Additional Journal Information:
- Journal Name: Physical Review B Journal Volume: 97 Journal Issue: 2; Journal ID: ISSN 2469-9950

- Publisher:
- American Physical Society

- Sponsoring Org:
- USDOE

- Country of Publication:
- United States

- Language:
- English

- OSTI Identifier:
- 1418404

```
Yang, Jing, Youssef, Mostafa, and Yildiz, Bilge.
```*Oxygen self-diffusion mechanisms in monoclinic Zr O 2 revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations*. United States: N. p.,
Web. doi:10.1103/PhysRevB.97.024114.

```
Yang, Jing, Youssef, Mostafa, & Yildiz, Bilge.
```*Oxygen self-diffusion mechanisms in monoclinic Zr O 2 revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations*. United States. doi:10.1103/PhysRevB.97.024114.

```
Yang, Jing, Youssef, Mostafa, and Yildiz, Bilge. 2018.
"Oxygen self-diffusion mechanisms in monoclinic Zr O 2 revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations". United States.
doi:10.1103/PhysRevB.97.024114.
```

```
@article{osti_1418404,
```

title = {Oxygen self-diffusion mechanisms in monoclinic Zr O 2 revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations},

author = {Yang, Jing and Youssef, Mostafa and Yildiz, Bilge},

abstractNote = {},

doi = {10.1103/PhysRevB.97.024114},

journal = {Physical Review B},

number = 2,

volume = 97,

place = {United States},

year = {2018},

month = {1}

}

Works referenced in this record:

Generalized Gradient Approximation Made Simple

journal, October 1996

journal, October 1996

- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

journal, July 1996

journal, July 1996

- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50

Efficient iterative schemes for

journal, October 1996

*ab initio*total-energy calculations using a plane-wave basis setjournal, October 1996

- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186

*Ab initio*molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

journal, May 1994

- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269

*Ab initio*molecular dynamics for liquid metals

journal, January 1993

- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

journal, December 2000

journal, December 2000

- Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904