Computational Phase Stabilities and Phase Tailoring of Alternative and Sustainable Hard Magnetic Materials
A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Inorganic Crystalline Materials".
Deadline for manuscript submissions: 10 May 2026 | Viewed by 5
Special Issue Editors
Interests: hard magnetic materials; computational materials design; computational phase stability; sustainable magnets; rare-earth-free magnets; rare-earth-lean magnets; thermodynamic modeling
Interests: quantum chemistry (molecules and solid surfaces); density functional theory; development of embedding techniques; dissipative quantum dynamics; electronically excited states; photochemistry at surfaces
Special Issue Information
Dear Colleagues,
The global demand for high-performance hard magnetic materials is growing, driven by their critical roles in energy conversion, transportation, electronics, and renewable energy technologies. However, the reliance on rare-earth elements and other critical raw materials presents significant challenges in terms of sustainability, supply security, and environmental impact. As a result, the search for alternative, sustainable hard magnetic materials has become a vibrant and urgent field of research.
This Special Issue aims to provide a comprehensive platform for the latest research on computational approaches to understanding, predicting, and engineering the phase stability and magnetic properties of alternative hard magnetic materials.
We seek to bridge fundamental theory, advanced simulation, and practical design strategies, with a strong emphasis on sustainability and resource efficiency. By bringing together contributions from diverse fields—including computational materials science, solid-state chemistry, condensed matter physics, and green technology—this Special Issue will showcase the full spectrum of innovations that are shaping the future of hard magnetic materials beyond conventional rare-earth-based systems.
We invite original research articles, reviews, and short communications that address, but are not limited to, the following topics:
- First-principles calculations and atomistic simulations of phase stability in hard magnetic materials;
- Computational discovery and screening of rare-earth-free or reduced-rare-earth magnetic compounds;
- Thermodynamic modelling and phase diagram calculations for novel magnetic systems;
- Machine learning and data-driven approaches for predicting magnetic properties and phase behaviour;
- Strategies for phase tailoring and microstructure optimization to enhance magnetic performance;
- Sustainable synthesis pathways informed by computational insights;
- Case studies on the computational design of new hard magnetic materials;
- Integration of computational and experimental approaches for accelerated materials development.
We particularly encourage submissions that address sustainability, resource efficiency, and the environmental impact of magnetic materials. Contributions from interdisciplinary teams and studies that bridge theory and experiment are especially welcome.
We look forward to your valuable contributions to this Special Issue, which aims to advance the field toward more sustainable and innovative magnetic materials for future technologies.
Dr. Halil Sözen
Prof. Dr. Thorsten Klüner
Guest Editors
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2100 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- hard magnetic materials
- computational materials design
- computational phase stability
- sustainable magnets
- rare-earth-free magnets
- rare-earth-lean magnets
- thermodynamic modeling
- computational material discovery
- materials informatics
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