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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Detalles Bibliográficos
Autores principales: Barrera, Gustavo Daniel, Isoardi, Esteban José Pablo
Publicado: 2000
Materias:
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
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09650393_v8_n3_p389_Barrera
http://hdl.handle.net/20.500.12110/paper_09650393_v8_n3_p389_Barrera
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_09650393_v8_n3_p389_Barrera
record_format dspace
spelling paper:paper_09650393_v8_n3_p389_Barrera2023-06-08T15:58:38Z Structure and energetics of Cu-Au alloys Barrera, Gustavo Daniel Isoardi, Esteban José Pablo 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. 2000 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09650393_v8_n3_p389_Barrera 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, Gustavo Daniel
Isoardi, Esteban José Pablo
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.
author Barrera, Gustavo Daniel
Isoardi, Esteban José Pablo
author_facet Barrera, Gustavo Daniel
Isoardi, Esteban José Pablo
author_sort Barrera, Gustavo Daniel
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
publishDate 2000
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09650393_v8_n3_p389_Barrera
http://hdl.handle.net/20.500.12110/paper_09650393_v8_n3_p389_Barrera
work_keys_str_mv AT barreragustavodaniel structureandenergeticsofcuaualloys
AT isoardiestebanjosepablo structureandenergeticsofcuaualloys
_version_ 1768542136089706496

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