Morikawa Group

Computational Physics Area,
Department of Precision Engineering,
Graduate School of Engineering, Osaka University

It is said that computers will one day surpass human intelligence. In fact, computers have already become stronger than humans in games with fixed rules, such as western chess, Japanese chess, and game of “Go”. Human experience and intuition are still important in materials science, but if we consider materials science to be a game whose rules are based on the basic principles of physics such as quantum mechanics and statistical mechanics, it is thought that computers will eventually overtake humans. In the field of computational physics, we combine basic principles of physics such as quantum mechanics and statistical mechanics with simulation methods such as machine learning to study the various properties of materials, such as electrical, magnetic, optical, chemical, etc. We are conducting research to elucidate the physical origins of properties and theoretically design materials with more desirable properties.

We develop an electronic structure calculation program based on the first principles of physics and combine it with statistical mechanical methods such as molecular dynamics method and Monte Carlo method, and machine learning methods such as neural networks, deep learning, and Gaussian process regression. By doing so, we are clarifying the behavior of materials at the electronic, atomic, and molecular levels, and elucidating how these microscopic properties are connected to the macroscopic properties of materials. By clarifying the physical origins in this way, it becomes possible to provide guidelines for designing materials with more desirable properties.

As for specific target materials, we are focusing on developing materials that are important for industrial development and energy/environmental issues. For example, to achieve a carbon-neutral society, carbon dioxide must be captured, converted into fuels and chemical products, and reused. We are investigating catalysts that hydrogenate carbon dioxide to convert it into methanol and electrocatalytic reactions in fuel cells that use methanol as fuel, and are proposing methods to achieve more efficient catalytic reactions.

Diamonds have long been valued as gemstones because of their beautiful brilliance. It is also the hardest of all materials and is used as a processing tool to cut other materials. Furthermore, it has ideal properties for power devices used in electric vehicles and is also expected to be used as a material for quantum devices. However, because diamond is hard and chemically inert, the difficulty of processing it has become an issue when applying diamond. We are conducting research to elucidate the elementary processes of oxidation reactions on diamond surfaces and to process diamonds more efficiently and precisely.

T. N. Pham, B. A. C. Tan, Y. Hamamoto, K. Inagaki, I. Hamada, and Y. Morikawa
ACS Catal. 14, 1443–1458 (2024).

Self-regenerative materials are pivotal for developing thermally-stable catalysts. Perovskite-supported metal nanoparticles (NPs) have shown promise. However, our understanding of the stability of perovskite-supported metal NPs remains limited, which is important for a rational design of self-regenerative catalysts. Herein, we employed the machine-learning enhanced configurational sampling at the density functional theory level to elucidate stable structures of supported Pd clusters under catalytic operating conditions. A higher oxidation degree of Pd cluster enhances its binding strength to the oxide support; thereby reducing agglomeration (sintering) of Pd NPs. The roles of oxide support in increasing metal-support interaction and in mitigating the undesired solid solution reaction under an oxidative atmosphere are revealed.

M. Al Fauzan, T. Pham; H. H. Halim, Y. Hamamoto, K. Inagaki, I. Hamada, and Y. Morikawa
J. Phys. Chem. C 127, 19451-19467 (2023). (published with Supplementary Cover Art!)

2024.04.01 Mr. Asahi Morita has joined our group.
2024.04.01 Mr. Taku Enomoto, Sou Hoshino, and Ryoya Hori have entered their master degree's program.
2024.04.01 Dr. Yuta has joined our group.
2024.03.25 Ms. Wang has earned her doctral degree.
2023.10.05 Rifqi's paper has been published with Supplementary Cover Art. Congratulations!
2022.09.26 Yuelin Wang has won The Japan Society of Vacuum and Surface Science Best Female Student Award. Congratulations!
2022.09.15 Harry Handoko Halim has won EBARA Student Prize at the 22nd International Vacuum Congress (IVC-22). Congratulations!
2022.08.02 Dr. Ota has won a poster award at 12th International Conference on Environmental Catalysis (ICEC2022). Congratulations!
2022.07.01 Results of joint research with University of Tsukuba have been released to press.
ProfessorYoshitada MORIKAWAmorikawa@prec
Specially Appointed ProfessorVan An DINHdivan@prec
Associate ProfessorIkutaro HAMADAihamada@prec
Assistant ProfessorYuji HAMAMOTOhamamoto@prec
Specially Appointed Assistant ProfessorThanh Ngoc PHAMthanh@cp.prec
Specially Appointed Assistant ProfessorHarry Handoko HALIMharry@cp.prec
Postdoc ResearcherYuta KATAOKAy.kataoka@prec
Emeritus ProfessorKikuji HIROSEhirose@prec
Visiting ProfessorHisazumi AKAIakai@prec
Visiting ProfessorHidekazu GOTOh-goto@butsuryo
Visiting Associate ProfessorSusumu YANAGISAWAshou@sci.u-ryukyu
Visiting ResearcherTadashi OTAota@cp.prec
Visiting ResearcherLuong Thi TAttluong@cp.prec
SecretaryRika KONDOrkondo@cp.prec
SecretaryKyoko NAKAGAWAknakagawa@cp.prec
Secretary (QEDC)Tomoko KUMAGAItkumagai@cp.prec
D4 (Autumn Entrance)John Isaac ENRIQUEZ 🇵🇭johnisaacenriquez@cp.prec
D3 (Autumn Entrance)Beatriz Andrea Choi TAN 🇵🇭bctan@cp.prec
D3 (Autumn Entrance)Meliton Romero CHIONG III 🇵🇭mrchiong@cp.prec
D3 (Autumn Entrance)Rizka Nur FADILLA 🇮🇩rizka.fadillanur@cp.prec
DDP3 (Autumn Entrance)Rabiatul Aliah binti MAHMUD 🇲🇾aliahmahmud@cp.prec
DDP3 (Autumn Entrance)Dung Ngoc DINH 🇻🇳ddinhngoc@cp.prec
D3 (Spring Entrance)Ace Christian Feraren SERRAON 🇵🇭aceserraon@cp.prec
D3 (Spring Entrance)Bao Anh Trinh NGUYEN 🇻🇳baoanh@cp.prec
D2 (Autumn Entrance)Kurt Irvin Medina ROJAS 🇵🇭krojas@cp.prec
D1 (Autumn Entrance)Samuel Eka Putra Payong MASAN 🇮🇩spayongmasan@cp.prec
D1 (Autumn Entrance)Toshihiro
DDP1 (Autumn Entrance)Nurabiyiah Binti MOHAMAD 🇲🇾nuramohamad@cp.prec
M2 (Autumn Entrance)Muhammad Fadhlan ANSHOR 🇮🇩mfadhlan@cp.prec
M2 (Autumn Entrance)Pongpan SITIPUTA 🇹🇭pongpan.s@cp.prec
M2Shunsuke NAKAsnaka@cp.prec
M2Kazuki HIRASHIMAkhirashima@cp.prec
M2Taigo MIYAZATOtmiyazato@cp.prec
M2Miyu YOSHIDAmyoshida@cp.prec
M1Hikaru OGOSHIhogoshi@cp.prec
Research StudentHung Hoang NGUYEN 🇻🇳nguyenhung@cp.prec
B4Toui MURAKAMItmurakami@cp.prec
B3 (Top 8)Jun

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Department of Precision Engineering,
Graduate School of Engineering,
Osaka Uninversity
2-1 Yamadaoka, Suita, Osaka 565-0871, JAPAN