Guest Editors
Prof. Dr. Linggang Zhu
Email: lgzhu7@buaa.edu.cn
Affiliation: School of Materials Science and Engineering, Beihang University, Beijing, 100191, China
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Research Interests: Atomic materials simulation employing density functional theory, molecular dynamic and monte carlo method, with particular interests in multicomponent materials in recent years.
Prof. Dr. Zhonglu Guo
Email: zlguo@hebut.edu.cn
Affiliation: School of Materials Science and Engineering, Hebei University of Technology, Tianjin, 300130, China
Homepage:
Research Interests: data driven materials design for catalysis and renewable energy
Summary
Over the past decades, computer simulations, based on first-principles method, molecular dynamic, monte carlo method, phase field, etc, are playing increasingly crucial role in materials design and discovery. In recent years, artificial intelligence and its fusion with computer simulations, further speed up materials design, inaugurating an era of AI for materials science. This special issue focus on the development/application of various computation, simulation and data-driven techniques in materials design. The material systems that are particular interests of this special issue include but not limited to energy material, alloy, phase change material, semiconductor, etc. Both research articles and reviews will be considered.
Keywords
Materials design, first-principles calculation, molecular dynamic simulation, monte carlo simulation, phase-filed simulation, machine learning, energy materials, alloys, phase-change materials, semiconductors
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