M. S., M. E. G., and P. E. would like to thank S. Fähler, T. Hickel, J. Neugebauer, S. Ener, J. Neuhaus, W. Petry, S. M. Shapiro, S. R. Barman, M. Wuttig, and M. Acet for helpful discussions. Work at Duisburg-Essen is supported by the Deutsche Forschungsgemeinschaft within the Priority Programme SPP 1239. R. A. and N. S. would like to acknowledge the National Science Foundation (Grant No. DMR-0844082 through IIMEC as well as Grant No. DMR-0805293) for the financial support provided. R. A. and N. S. acknowledge Texas A&M Supercomputing Facility for computational resources provided. M. S., M. E. G., and P. E. acknowledge the use of the supercomputing hardware kindly maintained by Center for Computational Sciences and Simulation (CCSS) at University of Duisburg-Essen and the John von Neumann Institute for Computing (NIC) and Jülich Supercomputing Centre (JSC) at Forschungszentrum Jülich.
Article first published online: 29 MAY 2012
Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Advanced Engineering Materials
Volume 14, Issue 8, pages 530–546, August 2012
How to Cite
Siewert, M., Gruner, M. E., Hucht, A., Herper, H. C., Dannenberg, A., Chakrabarti, A., Singh, N., Arróyave, R. and Entel, P. (2012), A First-Principles Investigation of the Compositional Dependent Properties of Magnetic Shape Memory Heusler Alloys. Adv. Eng. Mater., 14: 530–546. doi: 10.1002/adem.201200063
This paper was amended in issue 8 of Advanced Engineering Materials because there was a mistake in the Early View publication.
- Issue published online: 6 AUG 2012
- Article first published online: 29 MAY 2012
- Manuscript Accepted: 4 APR 2012
- Manuscript Received: 15 FEB 2012
- National Science Foundation. Grant Numbers: DMR-0844082, DMR-0805293
The interplay of structural and magnetic properties of magnetic shape memory alloys is closely related to their composition. In this study the influence of the valence electron concentration on the tetragonal transformation in Ni2Mn1 + xZ1 − x (Z = Ga, In, Sn, Sb) and Co2Ni1 + xGa1 − x is investigated by means of ab initio calculations. While the type of magnetic interaction is different for the two series, the trends of the total energy changes under a tetragonal transformation are very similar. We find that tetragonal structures become energetically preferred with respect to the cubic one as the valence electron concentration e/a is increased regardless of the system under consideration. In particular, the energy difference between the austenite and martensite structures increases linearly with e/a, which is in part responsible for the linear increase of the matensite transformation temperature. The substitution of nickel by platinum increases even further the transformation temperature.