Theoretical study of the elastic properties of the minerals Cu3TMSe4 (TM = V, Nb, Ta) by means of atomistic first-principles calculations
The elastic properties of the family of the iso-structural minerals Cu3VSe4, Cu3NbSe4 and Cu3TaSe4 have been calculated for the first time using the state of the art in first-principle atomistic calculations, using the Density Functional Theory and the Approach of the Generalized Gradient for the Fu...
- Autores:
-
Mario Ruiz, Carlos
Osorio-Gillén, Jorge M
- Tipo de recurso:
- Fecha de publicación:
- 2011
- Institución:
- Universidad EAFIT
- Repositorio:
- Repositorio EAFIT
- Idioma:
- spa
- OAI Identifier:
- oai:repository.eafit.edu.co:10784/14474
- Acceso en línea:
- http://hdl.handle.net/10784/14474
- Palabra clave:
- Elastic Properties
Elastic Constants
Mechanical Properties
Theory Of Density Functionalities
Propiedades Elásticas
Constantes Elásticas
Propiedades Mecánicas
Teoría De Los Funcionales De La Densidad
- Rights
- License
- Copyright (c) 2011 Carlos Mario Ruiz, Jorge M Osorio-Gillén
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| dc.title.eng.fl_str_mv |
Theoretical study of the elastic properties of the minerals Cu3TMSe4 (TM = V, Nb, Ta) by means of atomistic first-principles calculations |
| dc.title.spa.fl_str_mv |
Estudio teórico de las propiedades elásticas de los minerales Cu3TMSe4 (TM = V, Nb, Ta) por medio de cálculos atomísticos de primeros principios |
| title |
Theoretical study of the elastic properties of the minerals Cu3TMSe4 (TM = V, Nb, Ta) by means of atomistic first-principles calculations |
| spellingShingle |
Theoretical study of the elastic properties of the minerals Cu3TMSe4 (TM = V, Nb, Ta) by means of atomistic first-principles calculations Elastic Properties Elastic Constants Mechanical Properties Theory Of Density Functionalities Propiedades Elásticas Constantes Elásticas Propiedades Mecánicas Teoría De Los Funcionales De La Densidad |
| title_short |
Theoretical study of the elastic properties of the minerals Cu3TMSe4 (TM = V, Nb, Ta) by means of atomistic first-principles calculations |
| title_full |
Theoretical study of the elastic properties of the minerals Cu3TMSe4 (TM = V, Nb, Ta) by means of atomistic first-principles calculations |
| title_fullStr |
Theoretical study of the elastic properties of the minerals Cu3TMSe4 (TM = V, Nb, Ta) by means of atomistic first-principles calculations |
| title_full_unstemmed |
Theoretical study of the elastic properties of the minerals Cu3TMSe4 (TM = V, Nb, Ta) by means of atomistic first-principles calculations |
| title_sort |
Theoretical study of the elastic properties of the minerals Cu3TMSe4 (TM = V, Nb, Ta) by means of atomistic first-principles calculations |
| dc.creator.fl_str_mv |
Mario Ruiz, Carlos Osorio-Gillén, Jorge M |
| dc.contributor.author.spa.fl_str_mv |
Mario Ruiz, Carlos Osorio-Gillén, Jorge M |
| dc.contributor.affiliation.spa.fl_str_mv |
Profesor-Asistente, Instituto de Física Universidad de Antioquia, |
| dc.subject.keyword.eng.fl_str_mv |
Elastic Properties Elastic Constants Mechanical Properties Theory Of Density Functionalities |
| topic |
Elastic Properties Elastic Constants Mechanical Properties Theory Of Density Functionalities Propiedades Elásticas Constantes Elásticas Propiedades Mecánicas Teoría De Los Funcionales De La Densidad |
| dc.subject.keyword.spa.fl_str_mv |
Propiedades Elásticas Constantes Elásticas Propiedades Mecánicas Teoría De Los Funcionales De La Densidad |
| description |
The elastic properties of the family of the iso-structural minerals Cu3VSe4, Cu3NbSe4 and Cu3TaSe4 have been calculated for the first time using the state of the art in first-principle atomistic calculations, using the Density Functional Theory and the Approach of the Generalized Gradient for the Functional of the exchange-correlation energy. The calculated elastic properties are the volumetric modulus (B), the elastic constants (c11, c12 and c44), the Zener anisotropy factor (A), the isotropic shear modulus (G), the Young modulus (Y), and Poisson's ratio (ν). Through these quantities we have also calculated other thermodynamic properties such as the average velocity of transverse (st) and longitudinal (sl) sound and Debye temperature (ΘD). The calculated values of B, c11, c12 and c44, G, Y, and ν lead us to the conclusion that these compounds are compressible, fragile and brittle. |
| publishDate |
2011 |
| dc.date.issued.none.fl_str_mv |
2011-06-01 |
| dc.date.available.none.fl_str_mv |
2019-11-22T18:55:38Z |
| dc.date.accessioned.none.fl_str_mv |
2019-11-22T18:55:38Z |
| dc.date.none.fl_str_mv |
2011-06-01 |
| dc.type.eng.fl_str_mv |
article info:eu-repo/semantics/article publishedVersion info:eu-repo/semantics/publishedVersion |
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http://purl.org/coar/version/c_970fb48d4fbd8a85 |
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http://purl.org/coar/resource_type/c_6501 http://purl.org/coar/resource_type/c_2df8fbb1 |
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Artículo |
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publishedVersion |
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2256-4314 1794-9165 |
| dc.identifier.uri.none.fl_str_mv |
http://hdl.handle.net/10784/14474 |
| identifier_str_mv |
2256-4314 1794-9165 |
| url |
http://hdl.handle.net/10784/14474 |
| dc.language.iso.spa.fl_str_mv |
spa |
| language |
spa |
| dc.relation.isversionof.none.fl_str_mv |
http://publicaciones.eafit.edu.co/index.php/ingciencia/article/view/404 |
| dc.relation.uri.none.fl_str_mv |
http://publicaciones.eafit.edu.co/index.php/ingciencia/article/view/404 |
| dc.rights.eng.fl_str_mv |
Copyright (c) 2011 Carlos Mario Ruiz, Jorge M Osorio-Gillén |
| dc.rights.coar.fl_str_mv |
http://purl.org/coar/access_right/c_abf2 |
| dc.rights.local.spa.fl_str_mv |
Acceso abierto |
| rights_invalid_str_mv |
Copyright (c) 2011 Carlos Mario Ruiz, Jorge M Osorio-Gillén Acceso abierto http://purl.org/coar/access_right/c_abf2 |
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application/pdf |
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Medellín de: Lat: 06 15 00 N degrees minutes Lat: 6.2500 decimal degrees Long: 075 36 00 W degrees minutes Long: -75.6000 decimal degrees |
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Universidad EAFIT |
| dc.source.none.fl_str_mv |
instname:Universidad EAFIT reponame:Repositorio Institucional Universidad EAFIT |
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Ingeniería y Ciencia; Vol 7, No 13 (2011) |
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Medellín de: Lat: 06 15 00 N degrees minutes Lat: 6.2500 decimal degrees Long: 075 36 00 W degrees minutes Long: -75.6000 decimal degrees2011-06-012019-11-22T18:55:38Z2011-06-012019-11-22T18:55:38Z2256-43141794-9165http://hdl.handle.net/10784/14474The elastic properties of the family of the iso-structural minerals Cu3VSe4, Cu3NbSe4 and Cu3TaSe4 have been calculated for the first time using the state of the art in first-principle atomistic calculations, using the Density Functional Theory and the Approach of the Generalized Gradient for the Functional of the exchange-correlation energy. The calculated elastic properties are the volumetric modulus (B), the elastic constants (c11, c12 and c44), the Zener anisotropy factor (A), the isotropic shear modulus (G), the Young modulus (Y), and Poisson's ratio (ν). Through these quantities we have also calculated other thermodynamic properties such as the average velocity of transverse (st) and longitudinal (sl) sound and Debye temperature (ΘD). The calculated values of B, c11, c12 and c44, G, Y, and ν lead us to the conclusion that these compounds are compressible, fragile and brittle.Las propiedades elásticas de la familia de los minerales isoestructurales Cu3VSe4, Cu3NbSe4 y Cu3TaSe4 han sido calculadas por primera vez usandoel estado del arte en cálculos atomísticos de primeros-principios, utilizandola Teoría de los Funcionales de la Densidad y la Aproximación del Gradiente Generalizado para el funcional de la energía de intercambio-correlación. Laspropiedades elásticas calculadas son el módulo volumétrico (B), las constantes elásticas (c11, c12 y c44), el factor de anisotropía de Zener (A), el módulo de cizalladura isotrópico (G), el módulo de Young (Y), y la razón de Poisson(ν). A través de estas cantidades también hemos calculado otras propiedades termodinámicas tales como la velocidad promedio del sonido transversal (st) y longitudinal (sl) y la temperatura de Debye (ΘD). Los valores calculados de B, c11, c12 y c44, G, Y , y ν nos llevan a la conclusión que estos compuestosson compresibles, frágiles y quebradizos.application/pdfspaUniversidad EAFIThttp://publicaciones.eafit.edu.co/index.php/ingciencia/article/view/404http://publicaciones.eafit.edu.co/index.php/ingciencia/article/view/404Copyright (c) 2011 Carlos Mario Ruiz, Jorge M Osorio-GillénAcceso abiertohttp://purl.org/coar/access_right/c_abf2instname:Universidad EAFITreponame:Repositorio Institucional Universidad EAFITIngeniería y Ciencia; Vol 7, No 13 (2011)Theoretical study of the elastic properties of the minerals Cu3TMSe4 (TM = V, Nb, Ta) by means of atomistic first-principles calculationsEstudio teórico de las propiedades elásticas de los minerales Cu3TMSe4 (TM = V, Nb, Ta) por medio de cálculos atomísticos de primeros principiosarticleinfo:eu-repo/semantics/articlepublishedVersioninfo:eu-repo/semantics/publishedVersionArtículohttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1Elastic PropertiesElastic ConstantsMechanical PropertiesTheory Of Density FunctionalitiesPropiedades ElásticasConstantes ElásticasPropiedades MecánicasTeoría De Los Funcionales De La DensidadMario Ruiz, CarlosOsorio-Gillén, Jorge MProfesor-Asistente, Instituto de Física Universidad de Antioquia,Ingeniería y Ciencia713131150ing.cienc.THUMBNAILminaitura-ig_Mesa de trabajo 1.jpgminaitura-ig_Mesa de trabajo 1.jpgimage/jpeg265796https://repository.eafit.edu.co/bitstreams/e5aabd5c-1065-4966-a6d8-2398312cacf4/downloadda9b21a5c7e00c7f1127cef8e97035e0MD51ORIGINAL7.pdf7.pdfTexto completo PDFapplication/pdf371214https://repository.eafit.edu.co/bitstreams/d9226204-d2fd-464d-be72-14def5c12ba7/downloade1e08560fcef31c98b4edbb1c69a7e2fMD52articulo.htmlarticulo.htmlTexto completo HTMLtext/html373https://repository.eafit.edu.co/bitstreams/b9ca0314-cbe2-453b-bc6c-9cdff68a1a5b/downloadcdef3d9ef77fd53c4a754e40cb0d48b4MD5310784/14474oai:repository.eafit.edu.co:10784/144742020-03-02 22:16:53.15open.accesshttps://repository.eafit.edu.coRepositorio Institucional Universidad EAFITrepositorio@eafit.edu.co |