相关论文: MAELAS: MAgneto-ELAStic properties calculation via…

In this contribution a magnetoactive elastomer (MAE) of mixed content, i.e., a polymer matrix filled with a mixture of magnetically soft and magnetically hard spherical particles, is considered. The object we focus at is an elementary unit…

Simple methods are presented allowing the determination of the magnetic anisotropy axes of a crystal of a single-molecule magnet (SMM). These methods are used to determine an upper bound of the easy axis tilts in a standard Mn12-Ac crystal.…

A new method for direct evaluation of both crystalline structure, bulk modulus B_0, and bulk-modulus pressure derivative B'_0 of solid materials with complex crystal structures is presented. The explicit and exact results presented here…

Direct expressions for the magnetic anisotropy constants are given at a finite temperature from microscopic viewpoints. In the present derivation, it is assumed that the Hamiltonian is a linear function with respect to the magnetization…

Magnetocrystalline anisotropy in transition metal alloys (FePt, CoPt, FePd, MnAl, MnGa, and FeCo) was studied using first-principles calculations to elucidate its specific mechanism. The tight-binding linear muffin-tin orbital method in the…

In the present work, the elastic constants and derived properties of tetragonal and cubic Heusler compounds were calculated using the high accuracy of the full-potential linearized augmented plane wave (FPLAPW). To find the criteria…

We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disordered local moments picture and ab initio molecular dynamics…

SmCo5 is an important hard magnetic material, due to its large magnetic anisotropy energy (MAE). We have studied the magnetic properties of SmCo5 using density functional theory (DFT) calculations where the Sm f-bands, which are difficult…

We introduce a constrained Monte Carlo method which allows us to traverse the phase space of a classical spin system while fixing the magnetization direction. Subsequently we show the method's capability to model the temperature dependence…

We present calculations of magnetostriction constants for the spinel ferrites CoFe2O4 and NiFe2O4 using density functional theory within the GGA+U approach. Special emphasis is devoted to the influence of different possible cation…

This document deals with a method for eigenvalue extraction for the analysis of structures with viscoelastic materials. A generalized Maxwell model is used to model linear viscoelasticity. Such kind of model necessitates a state-space…

Effective elastic moduli for 3D solid-solid phononic crystals of arbitrary anisotropy and oblique lattice structure are formulated analytically using the plane-wave expansion (PWE) method and the recently proposed monodromy-matrix (MM)…

Permanent magnet materials require a high uniaxial magneto-crystalline anisotropy. Exchange coupling between small crystallites with easy-plane anisotropy induces an effective uniaxial anisotropy if arranged accordingly. Nanostructuring of…

In this paper we present a method to accurately compute the energy of the magnetostatic interaction between linearly (or uniformly, as a special case) magnetized polyhedrons. The method has applications in finite element micromagnetics, or…

We study computational behavior of a mesoscopic model describing temperature/external magnetic field-driven evolution of magnetization. Due to nonconvex anisotropy energy describing magnetic properties of a body, magnetization can develop…

A so-called smart material is a material that is the seat of one or more multiphysical coupling. One of the key points in the development of the constitutive laws of these materials, either at the local or at the global scale, is to…

In the perspective of developing smart hybrid materials with customized features, ferrogels and magnetorheological elastomers allow a synergy of elasticity and magnetism. The interplay between elastic and magnetic properties gives rise to a…

We present a first-principles approach for the computation of the magnetic Gibbs free energy of materials using magnetically constrained supercell calculations. Our approach is based on an adiabatic approximation of slowly varying local…

A first-principles method is presented to calculate elastic constants up to the fourth order of crystals with the cubic and hexagonal symmetries. The method relies on the numerical differentiation of the second Piola-Kirchhoff stress tensor…

A grand challenge in materials research is identifying the relationship between composition and performance. Herein, we explore this relationship for magnetic properties, specifically magnetic saturation (M$_s$) and magnetic anisotropy…