Density of configurational states from first-principles calculations: The phase diagram of Al-Na surface alloys
(2005) In ChemPhysChem 6(9). p.1923-1928- Abstract
- The structural phases of AlxNa1-x surface alloys have been investigated theoretically and experimentally. We describe the system using a lattice gas Hamiltonian, determined from density functional theory together with Monte Carlo (MC) calculations. The obtained phase diagram reproduces the experiment on a quantitative level. From calculation of the (configurational) density of states by recently introduced Wang-Landau MC algorithm, we derive thermodynamic quantities such as free energy and entropy which are not directly accessible from conventional MC simulations. We accurately reproduce the stoichiometry, as well as the temperature at which an order-disorder phase transition occurs, and demonstrate the crucial role, and magnitude of the... (More)
- The structural phases of AlxNa1-x surface alloys have been investigated theoretically and experimentally. We describe the system using a lattice gas Hamiltonian, determined from density functional theory together with Monte Carlo (MC) calculations. The obtained phase diagram reproduces the experiment on a quantitative level. From calculation of the (configurational) density of states by recently introduced Wang-Landau MC algorithm, we derive thermodynamic quantities such as free energy and entropy which are not directly accessible from conventional MC simulations. We accurately reproduce the stoichiometry, as well as the temperature at which an order-disorder phase transition occurs, and demonstrate the crucial role, and magnitude of the configurational entropy. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/224575
- author
- Borg, Mikael LU ; Stampfl, C ; Mikkelsen, Anders LU ; Gustafson, Johan LU ; Lundgren, Edvin LU ; Scheffler, M and Andersen, Jesper N LU
- organization
- publishing date
- 2005
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- phase, phase diagrams, alloys, density functional calculations, surface chemistry, transitions
- in
- ChemPhysChem
- volume
- 6
- issue
- 9
- pages
- 1923 - 1928
- publisher
- John Wiley & Sons Inc.
- external identifiers
-
- wos:000231971100047
- scopus:24944523612
- ISSN
- 1439-7641
- DOI
- 10.1002/cphc.200400612
- language
- English
- LU publication?
- yes
- id
- 4ffdd7db-4f10-4df8-b7f9-1cffec27ca3d (old id 224575)
- date added to LUP
- 2016-04-01 12:08:43
- date last changed
- 2022-01-26 23:25:18
@article{4ffdd7db-4f10-4df8-b7f9-1cffec27ca3d,
abstract = {{The structural phases of AlxNa1-x surface alloys have been investigated theoretically and experimentally. We describe the system using a lattice gas Hamiltonian, determined from density functional theory together with Monte Carlo (MC) calculations. The obtained phase diagram reproduces the experiment on a quantitative level. From calculation of the (configurational) density of states by recently introduced Wang-Landau MC algorithm, we derive thermodynamic quantities such as free energy and entropy which are not directly accessible from conventional MC simulations. We accurately reproduce the stoichiometry, as well as the temperature at which an order-disorder phase transition occurs, and demonstrate the crucial role, and magnitude of the configurational entropy.}},
author = {{Borg, Mikael and Stampfl, C and Mikkelsen, Anders and Gustafson, Johan and Lundgren, Edvin and Scheffler, M and Andersen, Jesper N}},
issn = {{1439-7641}},
keywords = {{phase; phase diagrams; alloys; density functional calculations; surface chemistry; transitions}},
language = {{eng}},
number = {{9}},
pages = {{1923--1928}},
publisher = {{John Wiley & Sons Inc.}},
series = {{ChemPhysChem}},
title = {{Density of configurational states from first-principles calculations: The phase diagram of Al-Na surface alloys}},
url = {{http://dx.doi.org/10.1002/cphc.200400612}},
doi = {{10.1002/cphc.200400612}},
volume = {{6}},
year = {{2005}},
}