Symposia & Program

B : Creation and characterization of advanced materials through computer simulations


Prof. Tomoyuki TAMURA Nagoya Institute of Technology
Prof. Fumiyasu OBA Tokyo Institute of Technology [email protected]
Prof. Tokuteru UESUGI Osaka Metropolitan University [email protected]
Prof. Masato YOSHIYA Osaka University
Dr. Craig A. J. FISHER Japan Fine Ceramics Center
Prof. Takao KOTANI Tottori University
Dr. Shingo TANAKA National Institute of Advanced Industrial Science and Technology


Computational materials science is a dynamic and rapidly developing field now viewed as essential for the characterization and creation of new materials. Together with high-resolution, high-precision experimental methods, computer simulation combined with information science is facilitating a materials revolution by enabling complex systems to be analyzed and designed from the nano-scale upwards. It thus has a vital role to play in addressing many pressing problems facing society in the areas of energy, health, environment, transport, and manufacturing. This symposium will focus on properties of newly developed materials based on a wide range of computational materials science methods spanning from the electronic and atomic levels to continuum models (including quantum-mechanical calculations, classical molecular dynamics, dislocation dynamics, phase-field modeling, and multiscale methods). Results from these methods will form the basis of lively and multifaceted discussions of materials phenomena such as electrical and thermal conductivities, ferroelectricity, magnetism, catalysis, optics, grain growth and sintering. Contributions relating to new computational techniques or the burgeoning field of materials informatics are particularly welcome.


1. Computational Materials Science
2. Materials Informatics and Materials Design
3. Grain Boundaries, Surfaces and Other Interfaces and Defects
4. Functional and Structural Materials (incl. Nanomaterials)
5. Electronic Structure and Atomistic Simulation Methods
6. Microsopic Continuum Matter Models and Multiscale Simulation Methods

Invited Lecture:

1. Ryoji ASAHI (Nagoya Univ.)
”Materials Design of Inorganic Materials using Graph Neural Network”
3. Masanori ENOKI (Tohoku Univ.)
”Evaluation of SRO and MSAD in alloys using first-principles cluster expansion method”
4. Seiji KAJITA (TOYOTA Central R&D Labs)
5. Masanori KOHYAMA (AIST)
”Ab initio local-energy and local-stress calculations: recent achievement and future”
6. Hannes RAEBIGER (Yokohama National Univ.)
”First principles calculation of charge carriers in Mott insulators”