Physics-guided machine learning from simulated data with different physical parameters

Knowledge and Information Systems - Physics-based models are widely used to study dynamical systems in a variety of scientific and engineering problems. However, these models are necessarily...     

A Novel Magnetic Hardening Mechanism for Nd-Fe-B Permanent Magnets Based on Solid-State Phase Transformation

Permanent magnets based on neodymium-iron-boron (Nd-Fe-B) alloys provide the highest performance and energy density, finding usage in many high-tech applications. Their magnetic performance relies on the intrinsic properties of the hard-magnetic Nd₂Fe₁₄B phase combined with control over the microstructure during production. In this study, a novel magnetic hardening mechanism is described in such materials based on a solid-state phase transformation. Using modified Nd-Fe-B alloys of the type Nd₁₆Fe_bal-x-y-zCo_xMo_yCu_zB₇ for the first time it is revealed how the microstructural transformation from the metastable Nd₂Fe₁₇B_x phase to the hard-magnetic Nd₂Fe₁₄B phase can be thermally controlled, leading to an astonishing increase in coercivity from ≈200 kAm⁻¹ to almost 700 kAm⁻¹. Furthermore, after thermally treating a quenched sample of Nd₁₆Fe₅₆Co₂₀Mo₂Cu₂B₇, the presence of Mo leads to the formation of fine FeMo₂B₂ precipitates, in the range from micrometers down to a few nanometers. These precipitates are responsible for the refinement of the Nd₂Fe₁₄B grains and so for the high coercivity. This mechanism can be incorporated into existing manufacturing processes and can prove to be applicable to novel fabrication routes for Nd-Fe-B magnets, such as additive manufacturing.     

Giant Anomalous Hall and Nernst Conductivities in Magnetic All-d Metal Heusler Alloys

All-d Heuslers are a category of novel compounds combining versatile functionalities such as caloric responses and spintronics with enhanced mechanical properties. Despite the promising transport properties (anomalous Hall (AHC) and anomalous Nernst (ANC) conductivities) shown in the conventional Co₂XY Heuslers with p-d hybridization, the all-d Heuslers with only d-d hybridization open a new horizon to search for new candidates with outstanding transport properties. In this work, the AHC and ANC are evaluated for thermodynamically stable ferro/ferri-magnetic all-d-metal regular Heusler compounds based on high-throughput first-principles calculations. It is observed that quite a few materials exhibit giant AHCs and ANCs, such as cubic Re₂TaMn with an AHC of 2011 S cm^-1, and tetragonal Pt₂CrRh with an AHC of 1966 S cm^-1 and an ANC of 7.50 A m^-1K^-1. Comprehensive analysis on the electronic structure reveals that the high AHC can be attributed to the occurrence of the Weyl nodes or gapped nodal lines in the neighborhood of the Fermi level. The correlations between such transport properties and the number of valence electrons are also thoroughly investigated, which provides a practical guidance to tailor AHC and ANC via chemical doping for transverse thermoelectric applications.     

Manipulation of matter by electric and magnetic fields: Toward novel synthesis and processing routes of inorganic materials

The use of external electric and magnetic fields for the synthesis and processing of inorganic materials such as metals and ceramics has seen renewed interest in recent years. Electromagnetic energy can be utilized in different ways to improve or accelerate phase formation and stabilization, chemical ordering, densification and coarsening of particle-based materials (pore elimination and grain growth), and mechanical deformation (plasticity and creep). In these new synthesis and processing routes, the resulting microstructures and macroscopic material behavior are determined by the interaction of the applied fields with defects such as single or clustered point defects, dislocation networks, and interfaces. Multiscale experimental investigations and modeling are necessary to unveil the mechanisms underlying this field-assisted manipulation of matter.     

An approach for robust PDE-constrained optimization with application to shape optimization of electrical engines and of dynamic elastic structures under uncertainty

We present a robust optimization framework that is applicable to general nonlinear programs (NLP) with uncertain parameters. We focus on design problems with partial differential equations (PDE), which involve high computational cost. Our framework addresses the uncertainty with a deterministic worst-case approach. Since the resulting min–max problem is computationally intractable, we propose an approximate robust formulation that employs quadratic models of the involved functions that can be handled efficiently with standard NLP solvers. We outline numerical methods to build the quadratic models, compute their derivatives, and deal with high-dimensional uncertainties. We apply the presented approach to the parametrized shape optimization of systems that are governed by different kinds of PDE and present numerical results.     

Nanocrystalline Nd–Fe–B Anisotropic Magnets by Flash Spark Plasma Sintering

Flash spark plasma sintering (flash SPS) is an attractive method to obtain Nd–Fe–B magnets with anisotropic magnetic properties when starting from melt-spun powders. Compared to the benchmark processing route via hot pressing with subsequent die upsetting, flash SPS promises electroplasticity as an additional deformation mechanism and reduced tool wear, while maximizing magnetic properties by tailoring the microstructure—fully dense and high texture. A detailed parameter study is conducted to understand the influence of Flash SPS parameters on the densification and magnetic properties of commercial MQU-F powder. It is revealed that the presintering conditions and preheating temperature before applying the power pulse play a major role for tailoring grain size and texture in the case of hot deformation via Flash SPS. Detailed microstructure and magnetic domain evaluation disclose the texture enhancement with increasing flash SPS temperature at the expense of coercivity. The best compromise between remanence and coercivity (1.37 T and 1195 kA m⁻¹, respectively) is achieved through a combination of presintering at 500 °C for 120 s and preheating temperature of 600 °C, resulting in a magnet with energy product (BH)_max of 350 kJm⁻³. These findings show the potential of flash SPS to obtain fully dense anisotropic nanocrystalline magnets with high magnetic performance.