Research
Simulation of Phase Diagrams of Alloys (SimPhase)
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The goal of any alloy theory is the ability to predict the relative strength and stability of different phases of an alloy with respect to temperature, concentration, and pressure. This is an important prerequesite to fabricate new materials of industrial importance and thus to aid technological advancement. Unfortunatley, ab-initio calculations are often limited to zero Kelvin and to ordered structures. In this project, we employ the cluster expansion technique as implemented in the ATAT code to obtain the configurational entropy contributions to the free energy on the basis of first-principles calculations. Effective cluster interactions (ECI's) are determined from a series of supercell calculations for various ordered atomic arrangements at a range of concentrations. For the ab-initio electronic structure calculations we utilize the all-electron full-potential program WIEN2k. In this project ATAT@WIEN2k, an interface between the ATAT package and the WIEN2k code, has been developed. As an application, the phase diagrams of the Ti-Al and the W-Re binary alloys are investigated. ATAT@WIEN2k is available for download. |
People: Monodeep Chakraborty, Jürgen Spitaler Peter Puschnig, Claudia Ambrosch-Draxl
Collaborations:
E. Gamsjäger, D. Fischer (Institute for Mechanics)
Results:
An interface between the WIEN2k program and the ATAT program package has been developed
which is available for download.
Thus, it has become possible to perform cluster expansions in a full-potential
all-electron framework.
Publications:
[1] M. Chakraborty, J. Spitaler, P. Puschnig, C. Ambrosch-Draxl,
ATAT@WIEN2k: An interface for cluster expansion based on the linearized augmented planewave method,
Computer Physics Communications 181, 913 (2010).
Funding:
Project in the framework of Zukunftsfonds Steiermark (supported by the Federal Sate of
Styria), 2007-2009
