Ontology highlight
ABSTRACT:
SUBMITTER: Wang P
PROVIDER: S-EPMC6774197 | biostudies-literature | 2019
REPOSITORIES: biostudies-literature
Intermetallics 20190101
Density functional theory (DFT) calculations show that it is essential to consider the magnetic contribution to the total energy for the end-members of the σ phase. A more straightforward method to use the DFT results in a CALPHAD (Calculation of phase diagrams) description has been applied in the present work. It was found that only the results from DFT calculations considering spin-polarization are necessary to obtain a reliable description of the σ phase. The benefits of this method are: the ...[more]