Simulation of metals and alloys using quasi-harmonic lattice dynamics
This work describes the implementation of a new program, EAMLD, that allows the calculation of static and vibrational contributions to the free energy of metals and alloys using lattice dynamics (LD) within the quasi-harmonic (QH) approximation. Many-body interactions are taken into account by using...
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| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
| Publicado: |
1997
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| Acceso en línea: | Registro en Scopus Handle Registro en la Biblioteca Digital |
| Aporte de: | Registro referencial: Solicitar el recurso aquí |
| LEADER | 06582caa a22009737a 4500 | ||
|---|---|---|---|
| 001 | PAPER-3171 | ||
| 003 | AR-BaUEN | ||
| 005 | 20230518203238.0 | ||
| 008 | 190411s1997 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0031251628 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 030 | |a CPHCB | ||
| 100 | 1 | |a Barrera, G.D. | |
| 245 | 1 | 0 | |a Simulation of metals and alloys using quasi-harmonic lattice dynamics |
| 260 | |c 1997 | ||
| 270 | 1 | 0 | |m Barrera, G.D.; Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 2, 1428 Buenos Aires, Argentina |
| 506 | |2 openaire |e Política editorial | ||
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| 520 | 3 | |a This work describes the implementation of a new program, EAMLD, that allows the calculation of static and vibrational contributions to the free energy of metals and alloys using lattice dynamics (LD) within the quasi-harmonic (QH) approximation. Many-body interactions are taken into account by using potentials of the Embedded Atom Method (EAM) form. The free energy is calculated as a function of both the macroscopic and internal degrees of freedom, allowing the study of complex crystals and crystal surfaces and imperfections. Examples include the temperature dependence of the elastic coefficients of Au, the surface energies of Cu and the thermal expansion of Cu3Au. © 1997 Elsevier Science B.V. |l eng | |
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas | ||
| 536 | |a Detalles de la financiación: GDB's contribution to this work was made possible by means of a grant from the Consejo Nacional de Investigaciones Cientfficas y T6cnicas de la Repfiblica. Argentina. | ||
| 593 | |a School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom | ||
| 593 | |a Inst. de Ensenanza Sup. de Ezeiza, Centro Atómico Ezeiza, Comn. Natl. de Ener. Atómica, Avda. del Libertador 8250, 1429 Buenos Aires, Argentina | ||
| 593 | |a Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 2, 1428 Buenos Aires, Argentina | ||
| 690 | 1 | 0 | |a ELASTIC CONSTANTS |
| 690 | 1 | 0 | |a FREE ENERGY |
| 690 | 1 | 0 | |a LATTICE DYNAMICS |
| 690 | 1 | 0 | |a SIMULATIONS |
| 690 | 1 | 0 | |a SURFACE |
| 690 | 1 | 0 | |a THERMAL EXPANSION |
| 690 | 1 | 0 | |a ALLOYS |
| 690 | 1 | 0 | |a APPROXIMATION THEORY |
| 690 | 1 | 0 | |a COMPUTER SOFTWARE |
| 690 | 1 | 0 | |a CRYSTAL LATTICES |
| 690 | 1 | 0 | |a DEGREES OF FREEDOM (MECHANICS) |
| 690 | 1 | 0 | |a ELECTRONIC DENSITY OF STATES |
| 690 | 1 | 0 | |a FREE ENERGY |
| 690 | 1 | 0 | |a HARMONIC ANALYSIS |
| 690 | 1 | 0 | |a METALS |
| 690 | 1 | 0 | |a MOLECULAR DYNAMICS |
| 690 | 1 | 0 | |a THERMAL EXPANSION |
| 690 | 1 | 0 | |a EMBEDDED ATOM METHOD |
| 690 | 1 | 0 | |a QUASI HARMONIC LATTICE DYNAMICS |
| 690 | 1 | 0 | |a SURFACE ENERGY |
| 690 | 1 | 0 | |a COMPUTER SIMULATION |
| 700 | 1 | |a De Tendler, R.H. | |
| 773 | 0 | |d 1997 |g v. 105 |h pp. 159-168 |k n. 2-3 |p Comput Phys Commun |x 00104655 |w (AR-BaUEN)CENRE-282 |t Computer Physics Communications | |
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| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_00104655_v105_n2-3_p159_Barrera |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00104655_v105_n2-3_p159_Barrera |y Registro en la Biblioteca Digital |
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| 963 | |a VARI | ||
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