Second-moment interatomic potential for Cu-Au alloys based on total-energy calculations and its application to molecular-dynamics simulations
| dc.contributor.author | Papanicolaou, N. I. | en |
| dc.contributor.author | Kallinteris, G. C. | en |
| dc.contributor.author | Evangelakis, G. A. | en |
| dc.contributor.author | Papaconstantopoulos, D. A. | en |
| dc.contributor.author | Mehl, M. J. | en |
| dc.date.accessioned | 2015-11-24T18:35:47Z | |
| dc.date.available | 2015-11-24T18:35:47Z | |
| dc.identifier.issn | 0953-8984 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/17136 | |
| dc.rights | Default Licence | - |
| dc.subject | embedded-atom-method | en |
| dc.subject | transition-metals | en |
| dc.subject | noble-metals | en |
| dc.subject | structural-properties | en |
| dc.subject | ag-au | en |
| dc.subject | surface | en |
| dc.subject | model | en |
| dc.subject | reconstruction | en |
| dc.subject | temperature | en |
| dc.subject | disorder | en |
| dc.title | Second-moment interatomic potential for Cu-Au alloys based on total-energy calculations and its application to molecular-dynamics simulations | en |
| heal.abstract | We have evaluated interatomic potentials of Cu, An and Cu-Au Lit ordered alloys in the framework of the second-moment approximation to the tight-binding theory by fitting to the volume dependence of the total energy of these materials computed by first-principles augmented-plane-wave calculations. We have applied this scheme to calculate the bulk modulus and elastic constants of the pure elements and alloys and we have obtained a good agreement with experiment. We also have performed molecular-dynamics simulations at various temperatures, deducing the temperature dependence of the lattice constants and the atomic mean square displacements, as well as the phonon density of states and the phonon-dispersion curves of the ordered alloys. A Satisfactory accuracy was obtained, comparable to previous works based on the same approximation, but resulting from fitting to various experimental quantities. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.secondary | <Go to ISI>://000077677000018 | - |
| heal.identifier.secondary | http://iopscience.iop.org/0953-8984/10/48/018/pdf/0953-8984_10_48_018.pdf | - |
| heal.journalName | Journal of Physics-Condensed Matter | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 1998 | - |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Επιστημών και Τεχνολογιών. Τμήμα Βιολογικών Εφαρμογών και Τεχνολογιών | el |
| heal.type | journalArticle | - |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.type.en | Journal article | en |
Αρχεία
Φάκελος/Πακέτο αδειών
1 - 1 of 1
Φόρτωση...
- Ονομα:
- license.txt
- Μέγεθος:
- 1.74 KB
- Μορφότυπο:
- Item-specific license agreed upon to submission
- Περιγραφή: