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B2 Phases and their Defect Structures: Part I. Ab Initio Enthalpy of Formation and Enthalpy of Mixing in the Al-Ni-Pt-Ru System

Published online by Cambridge University Press:  26 February 2011

Sara Prins ,
Raymundo Arroyave ,
Chao Jiang  and
Zi-Kui Liu
Sara Prins
Affiliation:
Department of Materials Science and Engineering, Pennsylvania State University, University Park PA-16802, USA CSIR-NML, PO Box 395, Pretoria, 0001, South Africa
Raymundo Arroyave
Affiliation:
Department of Materials Science and Engineering, Pennsylvania State University, University Park PA-16802, USA
Chao Jiang
Affiliation:
Department of Materials Science and Engineering, Pennsylvania State University, University Park PA-16802, USA Department of Materials Science and Engineering, Iowa State University, Ames, IA-50011, USA
Zi-Kui Liu
Affiliation:
Department of Materials Science and Engineering, Pennsylvania State University, University Park PA-16802, USA
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Abstract

The enthalpies of formation of the bcc phases in the Al-Ni-Pt-Ru system, particularly in the Al-Ru binary and Pt-Al-Ru ternary subsystems, were calculated by first principle methods. The enthalpies of formation for stoichiometric bcc-B2 phases have been calculated using both the GGA and LDA approximations, while the enthalpies of formation for B2 phases with large amounts of constitutional defects (both vacancies and anti-site atoms) were calculated using the Special Quasirandom Structures (SQS) approach. The enthalpies of mixing for the disordered bcc-A2 phases have also been calculated with SQS by mimicking the random bcc alloy with the local pair and multisite correlation functions. The calculated B2 lattice parameters for the different defect structures were compared with experimental results. These results are used as input values for the CALPHAD modified sublattice model to describe the A2/B2 phases with one Gibbs energy function.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 842: Symposium S – Integrative and Interdisciplinary Aspects of Intermetallics , 2004 , S5.14
Copyright
Copyright © Materials Research Society 2005

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