### Density-functional Monte-Carlo simulation of CuZn order-disorder transition

We perform a Wang-Landau Monte Carlo simulation of a Cu

_{0.5}Zn_{0.5}order-disorder transition using 250 atoms and pairwise atom swaps inside a 5 x 5 x 5 BCC supercell. Each time step uses energies calculated from density functional theory (DFT) via the all-electron Korringa-Kohn- Rostoker method and self-consistent potentials. Here we find CuZn undergoes a transition from a disordered A2 to an ordered B2 structure, as observed in experiment. Our calculated transition temperature is near 870 K, comparing favorably to the known experimental peak at 750 K. We also plot the entropy, temperature, specific-heat, and short-range order as a function of internal energy.- Publication Date:

- Grant/Contract Number:
- AC05-00OR22725

- Type:
- Accepted Manuscript

- Journal Name:
- Physical Review B

- Additional Journal Information:
- Journal Volume: 93; Journal Issue: 2; Journal ID: ISSN 2469-9950

- Publisher:
- American Physical Society (APS)

- Research Org:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

- Sponsoring Org:
- USDOE Office of Science (SC)

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; 36 MATERIALS SCIENCE

- OSTI Identifier:
- 1235839

- Alternate Identifier(s):
- OSTI ID: 1235961

```
Khan, Suffian N., and Eisenbach, Markus.
```*Density-functional Monte-Carlo simulation of CuZn order-disorder transition*. United States: N. p.,
Web. doi:10.1103/PhysRevB.93.024203.

```
Khan, Suffian N., & Eisenbach, Markus.
```*Density-functional Monte-Carlo simulation of CuZn order-disorder transition*. United States. doi:10.1103/PhysRevB.93.024203.

```
Khan, Suffian N., and Eisenbach, Markus. 2016.
"Density-functional Monte-Carlo simulation of CuZn order-disorder transition". United States.
doi:10.1103/PhysRevB.93.024203. https://www.osti.gov/servlets/purl/1235839.
```

```
@article{osti_1235839,
```

title = {Density-functional Monte-Carlo simulation of CuZn order-disorder transition},

author = {Khan, Suffian N. and Eisenbach, Markus},

abstractNote = {We perform a Wang-Landau Monte Carlo simulation of a Cu0.5Zn0.5 order-disorder transition using 250 atoms and pairwise atom swaps inside a 5 x 5 x 5 BCC supercell. Each time step uses energies calculated from density functional theory (DFT) via the all-electron Korringa-Kohn- Rostoker method and self-consistent potentials. Here we find CuZn undergoes a transition from a disordered A2 to an ordered B2 structure, as observed in experiment. Our calculated transition temperature is near 870 K, comparing favorably to the known experimental peak at 750 K. We also plot the entropy, temperature, specific-heat, and short-range order as a function of internal energy.},

doi = {10.1103/PhysRevB.93.024203},

journal = {Physical Review B},

number = 2,

volume = 93,

place = {United States},

year = {2016},

month = {1}

}