Modeling magnetic evolution and exchange hardening in disordered magnets: The example of Mn1-xFexRu2Sn Heusler alloys

Decolvenaere, Elizabeth; Levin, Emily; Seshadri, Ram; Van der Ven, Anton

doi:10.1103/physrevmaterials.3.104411

Title: Modeling magnetic evolution and exchange hardening in disordered magnets: The example of ${Mn}_{1 - x} {Fe}_{x} {Ru}_{2} Sn$ Heusler alloys

Journal Article · Wed Oct 16 00:00:00 EDT 2019 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.3.104411· OSTI ID:1577826

^[1]; Levin, Emily ^[1]; Seshadri, Ram ^[1]; Van der Ven, Anton ^[1]

Univ. of California, Santa Barbara, CA (United States)

We demonstrate how exchange hardening can arise in a chemically disordered solid solution from a first-principles statistical mechanics approach. A general mixed-basis chemical and magnetic cluster expansion has been developed, and applied to the Mn_1-x Fe_x Ru₂ Sn Heusler alloy system; single-phase solid solutions between antiferromagnetic MnRu₂ Sn and ferromagnetic FeRu₂ Sn with disorder on the Mn/Fe sublattice that exhibit unexpected exchange hardening. Monte Carlo simulations applied to the cluster expansion are able to reproduce the experimentally measured magnetic transition temperatures and the bulk magnetization as a function of composition. The magnetic ordering around a site is shown to be dependent not only on bulk composition, but also on the identity of the site and the local composition around that site. The simulations predict that local antiferromagnetic orderings form inside a bulk ferromagnetic region at intermediate compositions that drives the exchange hardening. Furthermore, the antiferromagnetic regions disorder at a lower temperature than the ferromagnetic regions, providing an atomistic explanation for the experimentally observed decrease in exchange hardening with increasing temperature. These effects occur on a length scale too small to be resolved with previously used characterization techniques.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1577826

Journal Information:: Physical Review Materials, Vol. 3, Issue 10; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Magnetic order
Cluster expansion
Density functional calculations

Title: Modeling magnetic evolution and exchange hardening in disordered magnets: The example of Mn 1 - x Fe x Ru 2 Sn Heusler alloys

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Title: Modeling magnetic evolution and exchange hardening in disordered magnets: The example of ${Mn}_{1 - x} {Fe}_{x} {Ru}_{2} Sn$ Heusler alloys