Structure and energetics of Cu-Au alloys
The structures and energetics of Cu-Au alloys over a wide range of temperatures are studied using a combination of quasi-harmonic (QH) lattice dynamics and Monte Carlo (MC) simulations at constant temperature and constant pressure. The many-body potential used is fitted to room-temperature experimen...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_09650393_v8_n3_p389_Barrera |
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todo:paper_09650393_v8_n3_p389_Barrera2023-10-03T15:54:56Z Structure and energetics of Cu-Au alloys Barrera, G.D. De Tendler, R.H. Isoardi, E.P. Atoms Computer simulation Molecular structure Molecular vibrations Monte Carlo methods Order disorder transitions Pressure Specific heat Stability Temperature Disordered phases Many body potential Quasi harmonic lattice dynamics Copper alloys The structures and energetics of Cu-Au alloys over a wide range of temperatures are studied using a combination of quasi-harmonic (QH) lattice dynamics and Monte Carlo (MC) simulations at constant temperature and constant pressure. The many-body potential used is fitted to room-temperature experimental data taking vibrational contributions into account. Transitions to the disordered phases are studied using MC simulations in which not only anisotropic deformation of the unit cell and atomic movements are allowed, but also exchange of atoms of different type is explicitly considered. Our calculations reproduce all characteristic features of the order-disorder transitions, including the characteristic peaks in the plots of heat capacity as a function of temperature. Fil:Barrera, G.D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Isoardi, E.P. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_09650393_v8_n3_p389_Barrera |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Atoms Computer simulation Molecular structure Molecular vibrations Monte Carlo methods Order disorder transitions Pressure Specific heat Stability Temperature Disordered phases Many body potential Quasi harmonic lattice dynamics Copper alloys |
| spellingShingle |
Atoms Computer simulation Molecular structure Molecular vibrations Monte Carlo methods Order disorder transitions Pressure Specific heat Stability Temperature Disordered phases Many body potential Quasi harmonic lattice dynamics Copper alloys Barrera, G.D. De Tendler, R.H. Isoardi, E.P. Structure and energetics of Cu-Au alloys |
| topic_facet |
Atoms Computer simulation Molecular structure Molecular vibrations Monte Carlo methods Order disorder transitions Pressure Specific heat Stability Temperature Disordered phases Many body potential Quasi harmonic lattice dynamics Copper alloys |
| description |
The structures and energetics of Cu-Au alloys over a wide range of temperatures are studied using a combination of quasi-harmonic (QH) lattice dynamics and Monte Carlo (MC) simulations at constant temperature and constant pressure. The many-body potential used is fitted to room-temperature experimental data taking vibrational contributions into account. Transitions to the disordered phases are studied using MC simulations in which not only anisotropic deformation of the unit cell and atomic movements are allowed, but also exchange of atoms of different type is explicitly considered. Our calculations reproduce all characteristic features of the order-disorder transitions, including the characteristic peaks in the plots of heat capacity as a function of temperature. |
| format |
JOUR |
| author |
Barrera, G.D. De Tendler, R.H. Isoardi, E.P. |
| author_facet |
Barrera, G.D. De Tendler, R.H. Isoardi, E.P. |
| author_sort |
Barrera, G.D. |
| title |
Structure and energetics of Cu-Au alloys |
| title_short |
Structure and energetics of Cu-Au alloys |
| title_full |
Structure and energetics of Cu-Au alloys |
| title_fullStr |
Structure and energetics of Cu-Au alloys |
| title_full_unstemmed |
Structure and energetics of Cu-Au alloys |
| title_sort |
structure and energetics of cu-au alloys |
| url |
http://hdl.handle.net/20.500.12110/paper_09650393_v8_n3_p389_Barrera |
| work_keys_str_mv |
AT barreragd structureandenergeticsofcuaualloys AT detendlerrh structureandenergeticsofcuaualloys AT isoardiep structureandenergeticsofcuaualloys |
| _version_ |
1807320203433869312 |