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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2003
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09650393_v11_n2_p115_Marquez http://hdl.handle.net/20.500.12110/paper_09650393_v11_n2_p115_Marquez |
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paper:paper_09650393_v11_n2_p115_Marquez |
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paper:paper_09650393_v11_n2_p115_Marquez2023-06-08T15:58:38Z Semigrand-canonical ensemble simulations of the phase diagrams of alloys 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. 2003 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09650393_v11_n2_p115_Marquez 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 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. |
| 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 |
| publishDate |
2003 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09650393_v11_n2_p115_Marquez http://hdl.handle.net/20.500.12110/paper_09650393_v11_n2_p115_Marquez |
| _version_ |
1768541761656848384 |