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Structure and energetics of Cu-Au alloys

Autor: E P Isoardi, R H de Tendler, G D Barrera

Publikováno v: Modelling and Simulation in Materials Science and Engineering. 8:389-401

The structures and energetics of Cu-Au alloys over a wide range of temperatures are studied using a combination of quasi-harmonic (QH) lattice dynamics and Monte Carlo (MC) simulations at constant temperature and constant pressure. The many-body pote

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::62e2e1851624d0bef5927b0f2cc03caf
https://doi.org/10.1088/0965-0393/8/3/317

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Configurational lattice dynamics: The phase diagram ofRh−Pd

Autor: C. Cienfuegos, E. P. Isoardi, GD Barrera

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

Free energies of Rh-Pd alloys as functions of both temperature and composition are calculated using quasiharmonic lattice dynamics. The free energy of the disordered solid is determined from an ensemble of a large number of randomly generated configu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bb6b7b5232aef8a8572c0610e5ffc5bb
https://doi.org/10.1103/physrevb.71.144202

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Quasiharmonic free energy and derivatives for many-body interactions: The embedded atom method

Autor: GD Barrera, Neil L. Allan, E. P. Isoardi

Publikováno v: Physical Review B. 69

We present a method using many-body potentials and lattice statics and quasiharmonic lattice dynamics for the calculation of the free energy of periodic crystals and its analytic derivatives with respect to all external and internal degrees of freedo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2f3ec49860c2b220b8022c6088152dc3
https://doi.org/10.1103/physrevb.69.024303

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Akademický článek

GENERALISED STACKING FAuLT ENERGIES OF COPPER ALLoYS - DENSITY FUNCTIONAL THEORY CALCULATIONS.

Autor: Muzyk, M.¹ m.muzyk@uksw.edu.pl, kurzydlowski, K. J.²

Publikováno v: Journal of Mining & Metallurgy. Section B: Metallurgy. 2019, Vol. 55 Issue 2, p271-282. 12p. 4 Charts, 3 Graphs.

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Akademický článek

Irradiation-induced composition patterns in binary solid solutions.

Autor: Dubey, Santosh, El-Azab, Anter

Publikováno v: Journal of Applied Physics; Sep2013, Vol. 114 Issue 12, p124901, 16p, 2 Color Photographs, 2 Diagrams, 3 Charts, 15 Graphs

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Akademický článek

Accurate determination of the Gibbs energy of Cu-Zr melts using the thermodynamic integration method in Monte Carlo simulations.

Autor: Harvey, J.-P., Gheribi, A. E., Chartrand, P.

Publikováno v: Journal of Chemical Physics; 8/28/2011, Vol. 135 Issue 8, p084502, 13p

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Akademický článek

Structure and energetics of Cu-Au alloys.

Autor: Barrera, G. D., Tendler, R. H. de, Isoardi, E. P.

Publikováno v: Modelling & Simulation in Materials Science & Engineering; May2000, Vol. 8 Issue 3, p1-1, 1p

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