Related papers: Optimizing configurations for determining the magn…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
We extend the foil winding homogenization method to magnetic field conforming formulations. We first propose a full magnetic field foil winding formulation by analogy with magnetic flux density conforming formulations. We then introduce the…
Intermittent renewable energy resources like wind and solar pose great uncertainty of multiple time scales, from minutes to years, on the design and operation of power systems. Energy system optimization models have been developed to find…
A solution to energy-efficient magnetization switching in a nanoparticle with biaxial anisotropy is presented. Optimal control paths minimizing the energy cost of magnetization reversal are calculated numerically as functions of the…
In this study, we investigate the finite-temperature magnetic properties of Sm2Fe17Nx (x = 0,3) using an effective spin model constructed based on the information obtained by first-principles calculations. We find that assuming the…
While first-principles methods have been successfully applied to characterize individual properties of multi-principal element alloys (MPEA), their use to search for optimal trade-offs between competing properties is hampered by high…
In this paper, we propose a sampling-based planning and optimal control method of nonlinear systems under non-differentiable constraints. Motivated by developing scalable planning algorithms, we consider the optimal motion plan to be a…
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…
There is an exhaustive study around the area of engine design that covers different methods that try to reduce costs of production and to optimize the performance of these engines. Mathematical methods based in statistics, self-organized…
Accurate structural relaxation is critical for advanced materials design. Traditional approaches built on physics-derived first-principles calculations are computationally expensive, motivating the creation of machine-learning interatomic…
Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…
In this study, we show that any system consisting of magnetic dipoles forming ordered or disordered configurations can be simplified to a form mathematically equivalent to a system consisting of two magnetic dipoles. It is shown that the…
Density Functional Theory (DFT) allows for predicting all the chemical and physical properties of molecular systems from first principles by finding an approximate solution to the many-body Schr\"odinger equation. However, the cost of these…
We present a finite-difference method for the topology optimization of permanent magnets that is based on the FFT accelerated computation of the stray-field. The presented method employs the density approach for topology optimization and…
Predicting which crystalline modifications can be present in a chemical system requires the global exploration of its energy landscape. Due to the large computational effort involved, in the past this search for sufficiently stable minima…
Proposed here is a dynamic Monte-Carlo algorithm that is efficient in simulating dense systems of long flexible chain molecules. It expands on the configurational-bias Monte-Carlo method through the simultaneous generation of a large set of…
A common optimization problem in the areas of magnetized plasmas and fusion energy is the design of magnets to produce a given three-dimensional magnetic field distribution to high precision. When designing arrays of permanent magnets for…
This article investigates the identification of magnetic spin distributions in ferromagnetic materials by minimizing the system's free energy. Magnetic lattices of varying sizes are constructed, and the free energy is computed using an…
We propose an approach for low-dimensional visualisation and classification of complex topological magnetic structures formed in magnetic materials. Within the approach one converts a three-dimensional magnetic configuration to a vector…