Semigrand-canonical ensemble simulations of the phase diagrams of alloys

We show how Monte Carlo simulations with the explicit interchange of atoms and the use of the semigrand-canonical ensemble, can be used to calculate phase diagrams for alloys. We illustrate our approach with the system Pd/Rh using the embedded atom method with potential parameters derived from ab in...

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Detalles Bibliográficos
Autores principales: Marquez, F.M., Cienfuegos, C., Pongsai, B.K., Lavrentiev, M.Y., Allan, N.L., Purton, J.A., Barrera, G.D.
Formato: JOUR
Materias:
Computer simulation
Crystal atomic structure
Hamiltonians
Monte Carlo methods
Palladium
Phase diagrams
Probability density function
Rhodium
Thermal effects
Ab initio density functional calculations
Cluster variation methods
Embedded atom method
Semigrand-canonical ensemble simulation
Structural distortion
Alloys
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_09650393_v11_n2_p115_Marquez
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_09650393_v11_n2_p115_Marquez
record_format dspace
spelling todo:paper_09650393_v11_n2_p115_Marquez2023-10-03T15:54:56Z Semigrand-canonical ensemble simulations of the phase diagrams of alloys Marquez, F.M. Cienfuegos, C. Pongsai, B.K. Lavrentiev, M.Y. Allan, N.L. Purton, J.A. Barrera, G.D. Computer simulation Crystal atomic structure Hamiltonians Monte Carlo methods Palladium Phase diagrams Probability density function Rhodium Thermal effects Ab initio density functional calculations Cluster variation methods Embedded atom method Semigrand-canonical ensemble simulation Structural distortion Alloys We show how Monte Carlo simulations with the explicit interchange of atoms and the use of the semigrand-canonical ensemble, can be used to calculate phase diagrams for alloys. We illustrate our approach with the system Pd/Rh using the embedded atom method with potential parameters derived from ab initio density functional calculations. Our techniques take full account of local structural distortion, clustering and thermal effects. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_09650393_v11_n2_p115_Marquez
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Computer simulation
Crystal atomic structure
Hamiltonians
Monte Carlo methods
Palladium
Phase diagrams
Probability density function
Rhodium
Thermal effects
Ab initio density functional calculations
Cluster variation methods
Embedded atom method
Semigrand-canonical ensemble simulation
Structural distortion
Alloys
spellingShingle Computer simulation
Crystal atomic structure
Hamiltonians
Monte Carlo methods
Palladium
Phase diagrams
Probability density function
Rhodium
Thermal effects
Ab initio density functional calculations
Cluster variation methods
Embedded atom method
Semigrand-canonical ensemble simulation
Structural distortion
Alloys
Marquez, F.M.
Cienfuegos, C.
Pongsai, B.K.
Lavrentiev, M.Y.
Allan, N.L.
Purton, J.A.
Barrera, G.D.
Semigrand-canonical ensemble simulations of the phase diagrams of alloys
topic_facet Computer simulation
Crystal atomic structure
Hamiltonians
Monte Carlo methods
Palladium
Phase diagrams
Probability density function
Rhodium
Thermal effects
Ab initio density functional calculations
Cluster variation methods
Embedded atom method
Semigrand-canonical ensemble simulation
Structural distortion
Alloys
description We show how Monte Carlo simulations with the explicit interchange of atoms and the use of the semigrand-canonical ensemble, can be used to calculate phase diagrams for alloys. We illustrate our approach with the system Pd/Rh using the embedded atom method with potential parameters derived from ab initio density functional calculations. Our techniques take full account of local structural distortion, clustering and thermal effects.
format JOUR
author Marquez, F.M.
Cienfuegos, C.
Pongsai, B.K.
Lavrentiev, M.Y.
Allan, N.L.
Purton, J.A.
Barrera, G.D.
author_facet Marquez, F.M.
Cienfuegos, C.
Pongsai, B.K.
Lavrentiev, M.Y.
Allan, N.L.
Purton, J.A.
Barrera, G.D.
author_sort Marquez, F.M.
title Semigrand-canonical ensemble simulations of the phase diagrams of alloys
title_short Semigrand-canonical ensemble simulations of the phase diagrams of alloys
title_full Semigrand-canonical ensemble simulations of the phase diagrams of alloys
title_fullStr Semigrand-canonical ensemble simulations of the phase diagrams of alloys
title_full_unstemmed Semigrand-canonical ensemble simulations of the phase diagrams of alloys
title_sort semigrand-canonical ensemble simulations of the phase diagrams of alloys
url http://hdl.handle.net/20.500.12110/paper_09650393_v11_n2_p115_Marquez
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