Research output: Contribution to journal › Article › peer-review
The electronic structure of Ti-V-Cr alloys is calculated using the Korringa-Kohn-Rostoker method in the coherent potential approximation. The phase stability of the alloys is investigated as a function of the stoichiometry, the composition, and the hydrogen concentration. The results obtained are in good agreement with the available experimental data and provide an adequate description of the transition from the A2 phase to the A1 phase upon saturation of the alloys with hydrogen. For hydrogen-saturated hydrides with a high chromium concentration, the calculations predict magnetic polarization at chromium atoms with a magnetic moment of up to 2μB.
Original language | English |
---|---|
Pages (from-to) | 399-402 |
Number of pages | 4 |
Journal | Physics of the Solid State |
Volume | 49 |
Issue number | 3 |
DOIs | |
State | Published - Mar 2007 |
ID: 16796488