Possible martensitic transformation in Pd2MnTi and Pt2MnTi: First-principles investigation

TL;DR

This study uses first-principles calculations to explore the potential for martensitic transformation in Pd2MnTi and Pt2MnTi Heusler alloys, revealing significant energy differences suggestive of transformation feasibility.

Contribution

It provides the first computational evidence indicating the possibility of martensitic transformation in these new all-d-metal Heusler alloys.

Findings

Significant energy differences between cubic and tetragonal phases.

Electronic structure analysis supports transformation potential.

Magnetic properties also characterized.

Abstract

The martensitic transformation in new-type all-d-metal Heusler alloys Pd2MnTi and Pt2MnTi have been investigated based on first-principles investigations. The calculated results indicate that the martenstic transformation have great possibility to occur in both Pd2MnTi and Pt2MnTi. The energy differences between the cubic and tetragonal phases are 215.12 meV and 329.45 meV for Pd2MnTi and Pt2MnTi, respectively. The analysis of the electronic structure of cubic and tetragonal phases also support this conclusion. The magnetic properties are also investigated for the two compounds.