Publication details

First Principles Calculations of Energetics of Sigma Phase Formation and Thermodynamic Modelling in Cr-Fe-W System

Authors

CHVÁTALOVÁ Květuše VŘEŠŤÁL Jan PAVLŮ Jana ŠOB Mojmír

Year of publication 2007
Type Article in Periodical
Magazine / Source Materials Science and Engineering A
MU Faculty or unit

Faculty of Science

Citation
Field Physical chemistry and theoretical chemistry
Keywords ab initio calculations;sigma phase;phase diagram
Description On the basis of ab initio electronic structure calculations, we provided a novel physical approach to the thermodynamic modelling of sigma phase and a reliable construction of the phase diagram of the Cr-Fe-W system.
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