Temperature dependence of magnetic anisotropy and magnetoelasticity from classical spin-lattice calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F23%3A10252242" target="_blank" >RIV/61989100:27740/23:10252242 - isvavai.cz</a>

Výsledek na webu

<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.094426" target="_blank" >https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.094426</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.107.094426" target="_blank" >10.1103/PhysRevB.107.094426</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Temperature dependence of magnetic anisotropy and magnetoelasticity from classical spin-lattice calculations

Popis výsledku v původním jazyce

We present a classical molecular-spin dynamics (MSD) methodology that enables accurate computations of the temperature dependence of the magnetocrystalline anisotropy as well as magnetoelastic properties of magnetic materials. The nonmagnetic interactions are accounted for by a spectral neighbor analysis potential (SNAP) machine-learned interatomic potential, whereas the magnetoelastic contributions are accounted for using a combination of an extended Heisenberg Hamiltonian and a Néel pair interaction model, representing both the exchange interaction and spin-orbit-coupling effects, respectively. All magnetoelastic potential components are parameterized using a combination of first-principles and experimental data. Our framework is applied to the α phase of iron. Initial testing of our MSD model is done using a 0 K parametrization of the Néel interaction model. After this, we examine how individual Néel parameters impact the B1 and B2 magnetostrictive coefficients using a moment-independent δ sensitivity analysis. The results from this study are then used to initialize a genetic algorithm optimization which explores the Néel parameter phase space and tries to minimize the error in the B1 and B2 magnetostrictive coefficients in the range of 0-1200 K. Our results show that while both the 0 K and genetic algorithm optimized parametrization provide good experimental agreement for B1 and B2, only the genetic algorithm optimized results can capture the second peak in the B1 magnetostrictive coefficient which occurs near approximately 800 K.

Název v anglickém jazyce

Temperature dependence of magnetic anisotropy and magnetoelasticity from classical spin-lattice calculations

Popis výsledku anglicky

We present a classical molecular-spin dynamics (MSD) methodology that enables accurate computations of the temperature dependence of the magnetocrystalline anisotropy as well as magnetoelastic properties of magnetic materials. The nonmagnetic interactions are accounted for by a spectral neighbor analysis potential (SNAP) machine-learned interatomic potential, whereas the magnetoelastic contributions are accounted for using a combination of an extended Heisenberg Hamiltonian and a Néel pair interaction model, representing both the exchange interaction and spin-orbit-coupling effects, respectively. All magnetoelastic potential components are parameterized using a combination of first-principles and experimental data. Our framework is applied to the α phase of iron. Initial testing of our MSD model is done using a 0 K parametrization of the Néel interaction model. After this, we examine how individual Néel parameters impact the B1 and B2 magnetostrictive coefficients using a moment-independent δ sensitivity analysis. The results from this study are then used to initialize a genetic algorithm optimization which explores the Néel parameter phase space and tries to minimize the error in the B1 and B2 magnetostrictive coefficients in the range of 0-1200 K. Our results show that while both the 0 K and genetic algorithm optimized parametrization provide good experimental agreement for B1 and B2, only the genetic algorithm optimized results can capture the second peak in the B1 magnetostrictive coefficient which occurs near approximately 800 K.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/EF16_013%2F0001791" target="_blank" >EF16_013/0001791: IT4Innovations národní superpočítačové centrum - cesta k exascale</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical review B

ISSN

2469-9950

e-ISSN

2469-9969

Svazek periodika

107

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

—

Kód UT WoS článku

000958592100001

EID výsledku v databázi Scopus

2-s2.0-85151278602