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Thermodynamic properties of binary hcp solution phases from special quasirandom structures

Shin, Dongwon and Arróyave, Raymundo and Liu, Zi-Kui and van de Walle, Axel (2006) Thermodynamic properties of binary hcp solution phases from special quasirandom structures. Physical Review B, 74 (2). Art. No. 024204. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:SHIprb06

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Abstract

Three different special quasirandom structures (SQS's) of the substitutional hcp A1–xBx binary random solutions (x=0.25, 0.5, and 0.75) are presented. These structures are able to mimic the most important pair and multi-site correlation functions corresponding to perfectly random hcp solutions at those compositions. Due to the relatively small size of the generated structures, they can be used to calculate the properties of random hcp alloys via first-principles methods. The structures are relaxed in order to find their lowest energy configurations at each composition. In some cases, it was found that full relaxation resulted in complete loss of their parental symmetry as hcp so geometry optimizations in which no local relaxations are allowed were also performed. In general, the first-principles results for the seven binary systems (Cd-Mg, Mg-Zr, Al-Mg, Mo-Ru, Hf-Ti, Hf-Zr, and Ti-Zr) show good agreement with both formation enthalpy and lattice parameters measurements from experiments. It is concluded that the SQS's presented in this work can be widely used to study the behavior of random hcp solutions.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1103/PhysRevB.74.024204DOIUNSPECIFIED
ORCID:
AuthorORCID
van de Walle, Axel0000-0002-3415-1494
Additional Information:©2006 The American Physical Society. (Received 13 September 2005; revised 25 April 2006; published 14 July 2006) This work is funded by the National Science Foundation (NSF) through Grant No. DMR-0205232. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the NSF grants (DMR-9983532, DMR-0122638, and DMR-0205232) and in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University. We would also like to thank Christopher Wolverton at Ford for critical proofreading of the manuscript. Earle Ryba is acknowledged for his valuable advice for radial distribution analysis.
Subject Keywords:cadmium alloys; magnesium alloys; zirconium alloys; aluminium alloys; molybdenum alloys; ruthenium alloys; hafnium alloys; titanium alloys; enthalpy; ab initio calculations; lattice constants
Issue or Number:2
Record Number:CaltechAUTHORS:SHIprb06
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:SHIprb06
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:7345
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:01 Feb 2007
Last Modified:09 Mar 2020 13:19

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