Temperature for a dynamic spin ensemble

Ma, Pui-Wai; Dudarev, S. L.; Семенов, А.А.; Woo, C.H.

doi:10.1103/physreve.82.031111

Cited by 88 publications

(84 citation statements)

References 33 publications

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“…The local lattice temperature T l and the local spin temperature T s are evaluated using the equipartition principle and Eq. (27). The temperature of the electrons T e is a spatially varying local quantity, the evolution of which is described by the heat transfer equation.…”

Section: A Equations Of Motion For the Coupled Subsystemsmentioning

confidence: 99%

“…We evaluate its ensemble average by using the FurutsuNovikov theorem, [53][54][55][56][57] similarly to how it was done in Ref. 27. The ensemble-average value of the second term is evaluated using the equipartition principle.…”

Section: A Spatially Homogeneous Casementioning

confidence: 99%

“…We note that developing such a microscopic treatment necessarily requires knowing how the effective instantaneous spin temperature is defined in terms of spin directions. 27 We start by revisiting the lattice-electron (LE) model. We derive a relationship between the damping constant entering the Langevin equation for the lattice, and the heat transfer coefficient of the 2TM.…”

Section: Introductionmentioning

confidence: 99%

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Spin-lattice-electron dynamics simulations of magnetic materials

Dudarev

Woo

2012

Phys. Rev. B

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We develop a dynamic spin-lattice-electron model for simulating the time-dependent evolution of coupled spin, atomic, and electronic degrees of freedom in a magnetic material. Using the model, we relate the dissipative parameters entering the Langevin equations for the lattice and spin degrees of freedom to the heat transfer coefficients of a phenomenological spin-lattice-electron three-temperature model. We apply spin-lattice-electron dynamics simulations to the interpretation of experiments on laser-induced demagnetization of iron thin films, and estimate the rates of heat transfer between the spins and electrons, and between atoms and electrons. To model the dynamics of energy dissipation in a magnetic material undergoing plastic deformation, we develop an algorithm that separates the local collective modes of motion of atoms from their random thermal motion. Using this approach, we simulate the propagation of compressive shock waves through magnetic iron. We also explore the microscopic dynamics of dissipative coupling between the spin and lattice subsystems, and show that the rate of spin-lattice heat transfer is proportional to the integral of the four-spin time-dependent correlation function.

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Section: A Equations Of Motion For the Coupled Subsystemsmentioning

confidence: 99%

Section: A Spatially Homogeneous Casementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Spin-lattice-electron dynamics simulations of magnetic materials

Dudarev

Woo

2012

Phys. Rev. B

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“…13,14 In this formalism, the spin and lattice degrees of freedom are coupled by the exchange integral term, in the sense that the lattice degree of freedom would change the behavior of the spin degree of freedom, and vice versa. The SLD formalism is thus suited for spin-carrying materials, such as iron.…”

Section: Spin-lattice Dynamicsmentioning

confidence: 99%

“…The method of TI has been applied to study the vacancy formation and migration occurring in BCC iron, 18,19 whose Hamiltonian is modeled by the SLD formalism. 13,14 The study uses the SLD formalism to determine the free energy change in the course of vacancy formation and migration by TI. By using both magnetic and nonmagnetic potentials, it is found that a vacancy leads to scattering of magnons, leading to an increase in the total free energy.…”

Section: Thermodynamic Integrationmentioning

confidence: 99%

Molecular Dynamics Simulation of Iron — A Review

Chui

Liu

et al. 2015

SPIN

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Molecular dynamics (MD) is a technique of atomistic simulation which has facilitated scienti¯c discovery of interactions among particles since its advent in the late 1950s. Its merit lies in incorporating statistical mechanics to allow for examination of varying atomic con¯gurations at nite temperatures. Its contributions to materials science from modeling pure metal properties to designing nanowires is also remarkable. This review paper focuses on the progress of MD in understanding the behavior of iron -in pure metal form, in alloys, and in composite nanomaterials. It also discusses the interatomic potentials and the integration algorithms used for simulating iron in the literature. Furthermore, it reveals the current progress of MD in simulating iron by exhibiting some results in the literature. Finally, the review paper brie°y mentions the development of the hardware and software tools for such large-scale computations.

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Lambda transitions in materials science: Recent advances in CALPHAD and first‐principles modelling

Körmann

Breidi

Dudarev

et al. 2013

Physica Status Solidi (b)

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211 6792 465 This paper provides a comprehensive overview of state-ofthe-art computational techniques to thermodynamically model magnetic and chemical order-disorder transitions. Recent advances as well as limitations of various approaches to these so-called lambda transitions are examined in detail, focussing on calphad models and first-principles methods based on density functional theory (DFT). On the one hand empirical implementations -based on the Inden-Hillert-Jarl formalismare investigated, including a detailed interpretation of the relevant parameters, physical limiting cases and potential extensions. In addition, Bragg-Williams-based approaches as well as cluster-variation methods of chemical order-disorder transitions are discussed. On the other hand, it is shown how magnetic contributions can be introduced based on various microscopic model Hamiltonians (Hubbard model, Heisenberg model and beyond) in combination with DFT-computed parameters. As a result of the investigation we were able to indicate similarities between the treatment of chemical and magnetic degrees of freedom as well as the treatment within the calphad and DFT approaches. Potential synergy effects resulting from this overlap have been derived and alternative approaches have been suggested, in order to improve future thermodynamic modelling of lambda transitions.

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Temperature for a dynamic spin ensemble

Cited by 88 publications

References 33 publications

Spin-lattice-electron dynamics simulations of magnetic materials

Spin-lattice-electron dynamics simulations of magnetic materials

Molecular Dynamics Simulation of Iron — A Review

Lambda transitions in materials science: Recent advances in CALPHAD and first‐principles modelling

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