Session B23: Alloy Theory
11:15 AM–2:15 PM, Monday, March 16, 2009
Room: 325
Sponsoring Unit:
DCMP
Chair: Benjamin Burton, National Institute of Standards and Technology
Abstract ID: BAPS.2009.MAR.B23.13
Abstract: B23.00013 : An ab initio study of the crystal structure of the Tau-phase in Al-Mg-Zn alloys
1:39 PM–1:51 PM
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Abstract 
Authors:
Laalitha Liyanage
(Center for Advanced Vehicular Systems, Mississippi State University)
Jeffrey Houze
(Center for Advanced Vehicular Systems, Mississippi State University)
Sungho Kim
(Center for Advanced Vehicular Systems, Mississippi State University)
Mark Horstemeyer
(Center for Advanced Vehicular Systems, Mississippi State University)
Seong-Gon Kim
(Center for Advanced Vehicular Systems, Mississippi State University)
Existing crystal structures for the intermetallic Tau-phase in Al-Mg-Zn alloy are studied by density functional theory calculations using projector augmented wave pseudopotentials. Favorable crystal structures are identified through volume optimization and formation energy calculations. Properties such as elastic constants and bulk modulus of the crystal structure are determined.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2009.MAR.B23.13