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dc.contributor.author
Bertoldi, Dalía Surena  
dc.contributor.author
Ramos, Susana Beatriz  
dc.contributor.author
Fernandez Guillermet, Armando Jorge  
dc.date.available
2018-12-03T13:22:37Z  
dc.date.issued
2017-08-21  
dc.identifier.citation
Bertoldi, Dalía Surena; Ramos, Susana Beatriz; Fernandez Guillermet, Armando Jorge; Interrelations between EOS parameters and cohesive energy of transition metals: Thermostatistical approach, ab initio calculations and analysis of “universality” features; Pergamon-Elsevier Science Ltd; Journal of Physics and Chemistry of Solids; 107; 21-8-2017; 93-99  
dc.identifier.issn
0022-3697  
dc.identifier.uri
http://hdl.handle.net/11336/65562  
dc.description.abstract
We present a theoretical analysis of the equation of state (EOS) of metals using a quasi-harmonic Einstein model with a dimensionless cohesive energy versus distance function (F(z)) involving the Wigner-Seitz radius and a material-dependent scaling length, as suggested in classical works by Rose, Ferrante, Smith and collaborators. Using this model, and “universal” values for the function and its first and second derivatives at the equilibrium distance (z=0), three general interrelations between EOS parameters and the cohesive energy are obtained. The first correlation involves the bulk modulus, and the second, the thermal expansion coefficient. In order to test these results an extensive database is developed, which involves available experimental data, and results of current ab initio density-functional-theory calculations using the VASP code. In particular, the 0 K values for volume, bulk modulus, its pressure derivative, and the cohesive energy of 27 elements belonging to the first (Sc, Ti, V, Cr, Fe, Co, Ni, Cu, Zn), second (Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd) and third (Hf, Ta, W, Re, Os, Ir, Pt, Au) transition row of the Periodic Table are calculated ab initio and used to test the present results. The third correlation obtained, allows an evaluation of the third derivative of F(z) at z=0 for the current elements. With this new information, a discussion is presented of the possibility of finding a “universal” F(z) versus z function able to account accurately for the pressure derivative of the bulk modulus of the transition elements.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Pergamon-Elsevier Science Ltd  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Ab Initio Calculations  
dc.subject
Equation-Of-State  
dc.subject
Metals  
dc.subject
Thermodynamic Properties  
dc.subject.classification
Astronomía  
dc.subject.classification
Ciencias Físicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Interrelations between EOS parameters and cohesive energy of transition metals: Thermostatistical approach, ab initio calculations and analysis of “universality” features  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2018-10-29T15:10:52Z  
dc.journal.volume
107  
dc.journal.pagination
93-99  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
Fil: Bertoldi, Dalía Surena. Universidad Nacional de Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada; Argentina  
dc.description.fil
Fil: Ramos, Susana Beatriz. Universidad Nacional de Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada; Argentina. Universidad Nacional del Comahue. Facultad de Ingeniería. Departamento de Física; Argentina  
dc.description.fil
Fil: Fernandez Guillermet, Armando Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; Argentina  
dc.journal.title
Journal of Physics and Chemistry of Solids  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1016/j.jpcs.2017.03.018  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0022369716312446