A new polymorphic material? Structural degeneracy of

Xing-Qiu Chen; W. Wolf; R. Podloucky; P. Rogl; M. Marsman

doi:10.1209/epl/i2004-10119-4

All issues

Volume 67 / No 5 (September 2004)

Europhys. Lett., 67 5 (2004) 807-813

Abstract

Issue		Europhys. Lett. Volume 67, Number 5, September 2004


Page(s)		807 - 813
Section		Condensed matter: structure, mechanical and thermal properties
DOI		https://doi.org/10.1209/epl/i2004-10119-4
Published online		01 August 2004

Europhys. Lett., 67 (5), pp. 807-813 (2004)

A new polymorphic material? Structural degeneracy of $\chem{ZrMn_{2}}$

Xing-Qiu Chen¹^,2, W. Wolf³, R. Podloucky¹, P. Rogl¹ and M. Marsman⁴

¹ Institut für Physikalische Chemie, Universität Wien - Liechtensteinstrasse 22A A-1090, Vienna, Austria
² School of Materials and Metallurgy, Northeastern University Shenyang 110004, PRC
³ Materials Design s.a.r.l. - 44 av. F.-A. Bartholdi, F-7200 Le Mans, France
⁴ Institut für Materialphysik, Universität Wien - Sensengasse 8 A-1090, Vienna, Austria

Corresponding author: raimund.podloucky@univie.ac.at

Received: 26 March 2004
Accepted: 21 June 2004

Abstract

Based on density-functional calculations, we propose that $\chem{ZrMn_{2}}$ is a polymorphic material. We predict that at low temperatures the cubic $\chem{C15}$ , and the hexagonal $\chem{C14}$ and $\chem{C36}$ structures of the Laves phase compound $\chem{ZrMn_{2}}$ are nearly equally stable within 0.3 $\un{kJ\,mol^{-1}}$ or 30 $\un{K}$ . This degeneracy occurs when the $\chem{Mn}$ atoms magnetize spontaneously in a ferromagnetic arrangement forming the states of lowest energy. From the temperature-dependent free energies at $T\approx 160$ $\un{K}$ we predict a transition from the most stable $\chem{C15}$ to the $\chem{C14}$ structure, which is the experimentally observed structure at elevated temperatures.

PACS: 61.50.Lt – Crystal binding; cohesive energy / 71.15.Nc – Total energy and cohesive energy calculations / 75.50.-y – Studies of specific magnetic materials

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