Cross-ministerial Strategic Innovation Promotion Program(SIP)

About Research Domains

Materials Integration (MI) Theories, Experiments, Simulations and Data Analyses are integrated to support Research and Development of Materials

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About Research Domains

Ceramics Coating MI


Concept and Approach

In Materials Integration (MI) for ceramics coating, we are aiming to establish a system that can be uniformly understood by the phenomena and the characteristics in the wide range of length scales and time scales – from the molecular size at the nanometer (nm) level to the real component size at the centimeter (cm) size in the length scales, and from the picoseconds (ps) to the structures to use for several years in the time scales. For that purpose, we accumulate the results of various simulations, the process conditions and various evaluation tests to create a database in order to connect the performance, process, structure and property by theoretical and analysis forms using the database. We provide tools to support to solve issues at the time of research and development of heat resistant coating by making full use of knowledge of science and technology such as analytical, empirical forms and know-how, instead of relying solely on simulation.

We design the basic system for the thermal barrier coating in the first three years, and then will begin applying to environmental barrier coating, in which development is proceeded at Japan Fine Ceramics Center (JFCC). We are aiming to contribute to the worldwide research and development tools through international collaboration development.

Unit Structure and Role

The team members in Materials Integration for ceramics coating are organized by the researchers who have studied their own themes in the SIP Structural Materials for Innovation, based on the subjects of the performance of the environmental barrier coating for aircraft engine composites. After establishing research subjects and collaboration of research items, we have reached the current organization.

It is for setting the research themes and solving the problems towards one goal with the potential of researchers in different field. We fully incorporate the needs of companies for specific subjects. The system is so organized, when the companies incorporate their own databases or introduce new technology fields, that it is easy for them to use the accomplishments in Materials Integration.

Research and Development

Simulation of Porous Structure (columnar and feather-like structures) Forming in the Ceramics Coating
Simulation of sintering and Microstructure Change
in Porous Ceramics Layer

Sintering (decreasing porosity) is time and temperature dependent, which can be quantified, and the changes in properties (deterioration) can be predicted.

An elementary process of the time-dependent phenomenon is greatly determined by the movement of the single atom.
A research team (time dependency) at Tohoku University calculates trial frequency and activation energy from the first principle ab initio electronic structure calculation (DFT), and then obtains the most probable path for when the system transits from one state to another using the path probability method (PPM). Particularly in DFT, the judged elastic band method and DFT are used together to obtain activation energies for several different kinds of migration paths of an atom, in order to be consistent with the path probability method based on vacancy diffusion mechanism. Furthermore, the phase field method is applied to investigate time evolution process of the internal structure. The relaxation and diffusion constants are determined based on DFT and PPM, and they are integrated together to create a database of thermodynamics and kinetics necessary for the materials design and development.

Calculation Result on Activation Energy of c-ZrO2 The result indicates that diffusion of oxygen atom to the <100> direction is the path with the lowest atom transfer energy.

The long-term degradation and fracture of ceramics coating are often caused by structural change due to the thermochemical reactions among the coating materials, atmosphere and foreign substances or interfacial reactions between coating layers. The computational thermodynamics is essential for the quantitative analysis of such phenomenon. Therefore, we are developing a dedicated thermodynamic database of material composition system constituting ceramics coating as well as thermochemical diffusion reaction simulator for analyzing non-equilibrium interface phenomena, and we will attempt to quantify thermomechanical damage process. We will contribute to the development of excellent EBC coating system by analyzing the degradation phenomena of coating by using such thermochemical simulation system.

Database, an interface module, and a reaction simulator to be developed in the project.

Calculated phase diagram of the Yb2O3-SiO2 system that contains candidate materials for EBC coating material.

Breakthrough by International Collaboration

The Need for International Collaboration

In the light of its applications, such as aircraft engine, ceramics coating ideally requires international collaboration from the early stage of the research for successful development and implementation.

What is expected from the International Collaboration

The development of simulation techniques required to predict life expectancy such as damage and spalling of ceramics coating are expected.
Currently, we are planning collaboration involving Japan, US, Germany and UK with Tohoku University taking the initiative.

List of R&D Projects and Units

(D) 耐熱合金・金属間化合物領域表
Category No. R&D Project Research Unit Unit Leader
Metal MI D61 Materials Integration Development of Microstructure Prediction System ◎☆Toshihiko Koseki (UTokyo)
D62 Development of Performance Prediction System Manabu Enoki (UTokyo)
D63 Development of a System for Data Assimilation and Machine Learning Junya Inoue (UTokyo)
D64 Development of Materials Integration System Makoto Watanabe (NIMS)
D65 Development of Simulation Technique for Performance Assurance of Weld Joints Akio Hirose (Osaka U.)
D67 Fundamental Research Focusing on Interface for overcoming Unsolved issues in Structural Materials Kaneaki Tsuzaki (Kyushu U.)
Innovative Measurement D66 Innovative Measurement and Analysis for Structural Materials Masataka Ohkubo (AIST)
Ceramics Coating MI D68 Development of Simulation for Mass Transfer at High Temperature and Time Dependent Behavior of Microstructure Hideaki Matsubara (Tohoku U.)
D69 Development of Computational Tools to Predict Time Dependent Phenomena in Structural Materials Tetsuo Mohri (Tohoku U.)
D73 Establishment of Domestic Technology Base for Computational Thermodynamics for Development of Advanced Structural Materials Kazuhisa Shobu (AIST)
Engineering Polymers MI D70 Development of Prediction Tools for Long-term Properties of High Performance Engineering Plastics Takashi Kuriyama (Yamagata U.)
D71 Development of Practical Optimal Design and Comprehensive Evaluation Support Tool for Advanced Structural Polymer Materials Shin-etsu Fujimoto (Nippon Steel & Sumikin Chemical)
D72 Mathematical Approach Toward Materials Integration and its Applications Yasumasa Nishiura (Tohoku U.)
D74 Performance Prediction for Polymers by Nonlinear Analysis Kazuyuki Shizawa (Keio U.)
D75 Atomic / Molecular-level Approaches for Designing Novel Polymeric Materials Takefumi Yamashita (UTokyo)

◎:Co-Director of Research Domain ☆:Co-Manager