Application of First Principles and Molecular Dynamics Calculations to Metallic Material Design

Dear Colleagues,

In an era of accelerated material discovery, computational methods have become pivotal in understanding the fundamental origins of material properties. Specifically, first-principles calculations based on Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations offer powerful means to predict the structural, mechanical, electronic, and thermodynamic behaviors of materials at the atomic scale. These tools are essential for designing new metallic materials, optimizing alloy compositions, and revealing the mechanisms underlying phase stability and mechanical failure.

This Special Issue, “Application of First Principles and Molecular Dynamics Calculations to Metallic Material Design,” aims to gather cutting-edge research that leverages atomic-scale simulations to address challenges in metallurgy and materials engineering. We welcome submissions that explore the theoretical design of novel materials as well as those combining computational predictions with experimental validation to bridge the gap between microscopic theories and macroscopic applications.

In this Special Issue, original research articles and reviews are welcome. Research areas may include (but not limited to) the following:

• Ab initio prediction of structural, elastic, and thermal properties of metals and intermetallics.
• Atomistic simulation of defects, dislocations, and grain boundaries in alloys.
• Investigation of interfacial reactions and bonding in metal–matrix composites or electronic packaging joints.
• Molecular dynamics studies on diffusion, solidification, and deformation mechanisms.
• High-throughput computing and machine learning approaches for metallic material design.

We look forward to receiving your contributions.

Dr. Ching-Feng Yu
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 250 words) can be sent to the Editorial Office for assessment.

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-anonymized 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.