Crystal structure prediction of magnetic materials.

08:00 EDT 10th March 2020 | BioPortfolio

Summary of "Crystal structure prediction of magnetic materials."

We present a methodology to predict magnetic systems usingmethods. By employing crystal structure method and spin-polarized calculations, we explore the relation between crystalline structures and their magnetic properties. In this work, testbed cases of transition metal alloys (FeCr, FeMn, FeCo and FeNi) are study in the ferromagnetic case. We find soft-magnetic properties for FeCr, FeMn while for FeCo and FeNi hard-magnetic are predicted. In particular, for the family of FeNi, a candidate structure with energy lower than the tetrataenite was found. The structure has a saturation magnetization () of 1.2 M A/m, magnetic anisotropy energy (MAE) above 1200 k J/m 3 and hardness value close to 1. Theoretically, this system made of abundant elements could be the right candidate for permanent magnet applications. Comparing it with the state-of-the-art (NdFeB) hard-magnet, (of 1.28 M A/m and MAE of 4900 k J/m 3 ) is appealing to explore this low energy polymorph of FeNi further. Considering the relatively limited number of magnets, predicting a new system may open routes for free rare-earth magnets. Furthermore, the use of the computational algorithm as the one presented in this work, hold promises in this field for which in near future improvements will allow to study numerous complex systems, more large simulations cells and tackled long-range antiferromagnetic cases.


Journal Details

This article was published in the following journal.

Name: Journal of physics. Condensed matter : an Institute of Physics journal
ISSN: 1361-648X


DeepDyve research library

PubMed Articles [17630 Associated PubMed Articles listed on BioPortfolio]

Identifying Aspirin Polymorphs from Combined DFT-Based Crystal Structure Prediction and Solid-State NMR.

A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of Ab Initio Random Structure S...

Crystal Chemistry and Bonding Patterns of Bismuth-Based Topological Insulators.

Bismuth is gaining importance as a key element of functional quantum materials. The effects of spin-orbit coupling (SOC) are at the heart of many exciting proposals for next-generation quantum technol...

Lattice disorder effect on magnetic ordering of iron arsenides.

This study investigates magnetic ordering temperature in nano- and mesoscale structural features in an iron arsenide. Although magnetic ground states in quantum materials can be theoretically predicte...

The correlation between structure and energetic properties of three nitroaromatic compounds: Bis(2,4-dinitrophenyl) ether, Bis(2,4,6-trinitrophenyl) ether and Bis(2,4,6-trinitrophenyl) thioether.

Decades after the initial discovery of TNB ether derivatives, the first single-crystal X-ray structures for three members of this compound class could finally be shown and the analytical data could be...

Magnetic Organic-Inorganic Nanohybrid for Efficient Modification of Paraffin Hydrocarbon Crystallization in Model Oil.

Crystallization modification has been applied in many fields, such as materials science, petroleum engineering, and chemical engineering. The modification of organic-inorganic hybrids via paraffin hyd...

Clinical Trials [5701 Associated Clinical Trials listed on BioPortfolio]

Co-crystal E-58425 vs Tramadol and Celecoxib for Moderate to Severe Acute Pain After Bunionectomy. Phase III Clinical Trial.

This is a Phase 3, randomized, double-blind, controlled, parallel-group, multicenter clinical trial with co-crystal E-58425 compared to tramadol, to celecoxib, and to placebo. The primary ...

Survival of Endocrowns Made From Different Ceramics

Restoration of endodontically treated teeth requires a means to protect the cusps from the wedging forces of occlusion. When there is extensive loss of tooth structure, cuspal coverage is ...

Time Prediction and Cerebellum: Magnetic Transcranial Stimulation (TMS) in Healthy Volunteers

The aim of the study is to check the role of the cerebellum in time prediction in healthy volunteers, by means of magnetic transcranial stimulation targeted on the cerebellum, and recordin...

Study on Brain Structure and Function of Pain-related Emotion Disorder

By the method of multi-mode Magnetic Resonance Imaging, 5 patients with knee osteoarthritis are selected in this trial to observe the possible differences in the brain structure and functi...

The Use of a Mock MRI Scanner for Reducing the Use of Anesthesia in Children Undergoing Clinical MRI Scans

Diagnostic Magnetic Resonance (MR) imaging procedures can be stressful for children and parents. Patients must lie still during the procedure to provide diagnostic quality images. Children...

Medical and Biotech [MESH] Definitions

The scattering of x-rays by matter, especially crystals, with accompanying variation in intensity due to interference effects. Analysis of the crystal structure of materials is performed by passing x-rays through them and registering the diffraction image of the rays (CRYSTALLOGRAPHY, X-RAY). (From McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)

A quantitative prediction of the biological, ecotoxicological or pharmaceutical activity of a molecule. It is based upon structure and activity information gathered from a series of similar compounds.

Lasers which use a solid, as opposed to a liquid or gas, as the lasing medium. Common materials used are crystals, such as YAG (YTTRIUM aluminum garnet); alexandrite; and CORUNDUM, doped with a rare earth element such as a NEODYMIUM; ERBIUM; or HOLMIUM. The output is sometimes additionally modified by addition of non-linear optical materials such as potassium titanyl phosphate crystal, which for example is used with neodymium YAG lasers to convert the output light to the visible range.

The study of crystal structure using X-RAY DIFFRACTION techniques. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)

Body of knowledge related to the use of organisms, cells or cell-derived constituents for the purpose of developing products which are technically, scientifically and clinically useful. Alteration of biologic function at the molecular level (i.e., GENETIC ENGINEERING) is a central focus; laboratory methods used include TRANSFECTION and CLONING technologies, sequence and structure analysis algorithms, computer databases, and gene and protein structure function analysis and prediction.

Quick Search

DeepDyve research library

Relevant Topic

Antiretroviral therapy
Standard antiretroviral therapy (ART) consists of the combination of at least three antiretroviral (ARV) drugs to maximally suppress the HIV virus and stop the progression of HIV disease. Huge reductions have been seen in rates of death and suffering whe...

Searches Linking to this Article