Advances in First-Principles Calculations on Metallic Materials
A special issue of Metals (ISSN 2075-4701). This special issue belongs to the section "Computation and Simulation on Metals".
Deadline for manuscript submissions: closed (31 January 2022) | Viewed by 5884
Special Issue Editor
Special Issue Information
Dear Colleagues,
Alloys, composed of several elements, form intermetallic compounds or solid solutions. Solid solutions are chemically disordered crystalline materials. The random distribution of elements results in the large degree of uncertainty and further induces a great fundamental challenge to conventional ab initio calculations. In short, one can’t use a simple structural model to simulate alloys. The supercell and effective medium methods were proposed to simulate successfully the chemical and magnetic disorder in alloys. Similar to the importance of XRD in experiments, ab initio calculations in theory have been become a powerful tool to investigate the intrinsic properties of metals and alloys.
The Special Issue includes, but is not limited to the following areas:
- Ab initio based methods on metals and alloys
- Intrinsic properties, such as electronic structure, elastic constants, elastic moduli, stacked fault energy, surface energy, interface energy, thermodynamic properties, phase transformation, etc.
Prof. Dr. Fuyang Tian
Guest Editor
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. Metals 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 2600 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
- elastic properties
- magnetic properties
- stacking faults energy
- lattice distortion
- phase transformation
