Mechanics, Computational Physics, and Data Science of Advanced Materials for Next-Generation Innovative Mechanical/Energy/AI/Quantum Devices
Overview of the research
- Mechanics, Computational Physics, and Data Science of Advanced Materials - Innovative Materials for Frontiers in Space: Self-Healing & Super-Strong Materials in Extreme Environments - Energy Harvesting Materials for Renewable/Green Energy Applications for Carbon-Neutral Society - Quantum Materials Science for AI/Quantum Device Technologies: A Quantum Machine - " Intelligent Matter ": AI & Neuromorphic Materials Emerged from Mechanics and Topology - Data-Driven Materials Research Accelerated by Supercomputers × AI - Development of Advanced First-Principles, Molecular Dynamics, Phase-Field, and Finite Element Methods
Our laboratory also focuses on nurturing doctoral students. We welcome motivated students at any time.
Research Interests
Defect Engineering
Molecular Dynamics Simulations
First-Principles Calculations
Ferromagnetic materials
Ferroelectrics, Piezoelectrics, and Multiferroics
Mechanics and Strength of Materials
Phase Field Modeling
Quantum Machines
Machine Learning
Strain Engineering
Research Areas
Manufacturing technology (mechanical, electrical/electronic, chemical engineering), Machine materials and mechanics
Nanotechnology/Materials, Structural and functional materials
Nanotechnology/Materials, Nanostructure physics
Informatics, Computational science
Papers
Entropy-Regulated Local Multiphase Polarization States for Near-Zero Energy Loss in Relaxor Ferroelectrics
Zhentao Wang; Weichen Zhao; Zhaochen Xi; Wenyuan Liu; Da Li; Diming Xu; Guoqiang He; Yang Liu; Guiwei Yan; Jian Bao; Zhen Fang; Xu Liang; Takahiro Shimada; Chang Liu; Tao Xu; Wenfeng Liu; Tao Zhou; Di Zhou
ACS Nano, 19 Mar. 2026, Peer-reviewed, Corresponding author
Fracture Nanomechanics, 2016, Invited, Last author
Antiferroelectric and antiferrodistortive phase transitions in Ruddlesden-Popper Pb2TiO4 from First-Principles
Tao Xu; Takahiro Shimada; Jie Wang; Takayuki Kitamura
Multiscale and Multiphysics Mechanics, 2016, Peer-reviewed
Multi-physics properties in low-dimensional ferroic nanostructures from quantum-mehanics calculations
Takahiro Shimada; Takayuki Kitamura
Advanced Problems in Mechanics, Jun. 2015, Lead author, Corresponding author
Strain-orbital interactions in oxygen-deficient ferroelectrics: Unusual multiferroic transitions
Takahiro Shimada; Yasuhiro Araki; Tao Xu; Takayuki Kitamura
Advanced Problems in Mechanics, Jun. 2015, Invited, Lead author, Corresponding author
Temperature and magnetic field dependent grain boundary structures in skyrmion lattices via a quasiparticle-based mechanism
Kohta Kasai; Chang Liu; Akihiro Uematsu; Tatsuki Kawakane; Tao Xu; Yu Wang; Susumu Minami; Takahiro Shimada
Physical Review Materials, 02 Mar. 2026, Peer-reviewed, Last author, Corresponding author
First-principles Study of Anomalous Electromechanical Properties Hidden in Paraelectric SrTiO3: Simultaneous Emergence of High-stiffness and Superelasticity via Strain-induced Ferroelectric Phase Transition
Journal of Applied Physics, 06 Nov. 2019, Peer-reviewed
Intrinsic and extrinsic effects on the electrotoroidic switching in a ferroelectric notched nanodot by a homogeneous electric field
Hai Dinh-Van; Le Van Lich; Tinh Quoc Bui; Tuan Van Le; Trong-Giang Nguyen; Takahiro Shimada; Takayuki Kitamura
Physical Chemistry Chemical Physics, 15 Oct. 2019, Peer-reviewed
Asymmetric flux-closure domains in compositionally graded nanoscale ferroelectrics and unusual switching of toroidal ordering by an irrotational electric field
Le Van Lich; Minh-Tien Le; Tinh Quoc Bui; Thanh-Tung Nguyen; Takahiro Shimada; Takayuki Kitamura; Trong-Giang Nguyen; Van-Hai Dinh
Acta Materialia, Oct. 2019, Peer-reviewed
Lifetime prediction of thermoelectric devices under thermal cycling
Journal of Physics-Condensed Matter, 07 Mar. 2012, Peer-reviewed, Lead author, Corresponding author
Development of multi-physics instability criterion for atomic structures and application to domain switching in ferroelectrics under external electric field
Strain band engineering for anomalous Nernst effect
Susumu Minami; Takahiro Shimada
Origin of Spin-related phenomena – Ab initio Knowledge and Application, with extended scope including Symmetry Analysis and Machine Learning (OSAKA-SYMML) Workshop, 01 Jul. 2025, Invited
Quantum Electronic Strengthening of Materials from DFT calculations
Takahiro Shimada; Hiroki Noda; Tao Xu; Susumu Minami; Hiroyuki Hirakata
Workshop on Effect of Unbalanced Charge on Mechanical Properties of Materials, 07 Jun. 2025, Invited
First-principles strain engineering for enhancement of transverese thermoelectric effect in L12-type Fe3Ga
Susumu Minami; Seito Nishihara; Sota Hogaki; Takahiro Shimada
10th Symposium for Multiscale Materials Mechanics: Mechanism and Modeling, 07 Jun. 2025, The Japan Society of Materials Science (JSMS)
Enhanced anomalous Nernst effect in the ferromagnet semimetal Co3Sn2S2 from first-principles strain engineering
Kojun Nishimura; Sota Hogaki; Susumu Minami; Takahiro Shimada
10th Symposium for Multiscale Materials Mechanics: Mechanism and Modeling, 07 Jun. 2025, The Japan Society of Materials Science (JSMS)
Quasiparticle dislocation dynamics in polar skyrmion lattices investigated by phase-field simulation
Ryusei Satake; Kohta Kasai; Susumu Minami; Takahiro Shimada
10th Symposium for Multiscale Materials Mechanics: Mechanism and Modeling, 07 Jun. 2025, The Japan Society of Materials Science (JSMS)
Self-climbing of a dislocation in magnetic skyrmion lattices in MnSi thin film revealed by phase field simulation
Tatsuki Kawakane; Kohta Kasai; Susumu Minami; Takahiro Shimada
10th Symposium for Multiscale Materials Mechanics: Mechanism and Modeling, 07 Jun. 2025, The Japan Society of Materials Science (JSMS)
Ultra-high density atomic-scale polar skyrmion lattice on SrTiO3 Σ5(001) twist grain boundaries via defect engineering
Third International Symposium on Computational Mechanics in conjunction with Second Symposium on Computational Structural Engineering (ISCM III-CSE II), Invited Lecture, 2011, Invited
First-principles simulation on twist boundary structures in ferroelectric PbTiO3 and effect of strain
Third Asian-Pacific Congress on Computational Mechanics in conjunction with Eleventh International Conference on Enhancement and Promotion of Computational Methods in Engineering and Science (APCOM’07-EPMESC XI), 03 Dec. 2007
272 Ab initio study of strain effects on ferroelectricity at PbTiO_3 surface
Takahiro Shimada; Takayuki Kitamura, Contributor, Chapter: Multi-physics Properties in Ferroelectric Nanowires and Related Structures from First-principles
The Japan Society of Mechanical Engineers (JSME), JSME Best Presentation Fellow Award
2006
The Japan Society of Mechanical Engineers (JSME), JSME Miura Award
2007
The Society of Materials Science, Japan (JSMS), MD Award
2008
The Japan Society of Mechanical Engineers (JSME), JSME Best Presentation Award
2012
The Japan Society of Mechanical Engineers (JSME), JSME Medal for Outstanding Paper
2013
The Japan Society of Mechanical Engineers (JSME), JSME Young Engineers Award
2013
Materials Research Society (MRS), Best Poster Nominee
2014
Ministry of Education, Culture, Sports, Science and Technology (MEXT), The Young Scientists' Prize (The Commendation for Science and Technology by the Minister of Education)
2016
The Society of Materials Science, Japan (JSMS), 学術奨励賞
External funds: Kakenhi
Mechanics of immortal materials
Grant-in-Aid for Challenging Research (Exploratory)
Medium-sized Section 18:Mechanics of materials, production engineering, design engineering, and related fields
Kyoto University
Hiroyuki Hirakata
From 09 Jul. 2021, To 31 Mar. 2023, Project Closed