Siewert, Mario; Gruner, Markus Ernst; Hucht, Alfred; Herper, Heike; Dannenberg, Antje; Chakrabarti, Aparna; Singh, Navdeep; Arroyave, Raymundo; Entel, Peter:

A First-Principles Investigation of the Compositional Dependent Properties of Magnetic Shape Memory Heusler Alloys

In: Advanced Engineering Materials, Jg. 14 (2012) ; Nr. 8, S. 530-546
ISSN: 1527-2648
Zeitschriftenaufsatz / Fach: Physik
Fakultät für Physik » Theoretische Physik
Ab initio calculations are able to model the phase diagrams of magnetic shape memory Heusler alloys. In particular, the calculation of structural energy differences allows to approximate martensitic transition temperatures for a wide range of compositions using supercells. The derived formalism can be used to predict new magnetic shape memory materials like NiPtMn(Ga,Sn).