- Group Leader, Structural Thermodynamics Group, Materials Evaluation Field, Research Center for Structural Materials
- DXMag Principal Investigator, Data-driven Materials Design Group, Digital Transformation Initiative Center for Magnetic Materials, Research Center for Magnetic and Spintronic Materials
- Address
- 305-0047 1-2-1 Sengen Tsukuba Ibaraki JAPAN [Access]
Accepting Students
External affiliations
- Inst. Science Tokyo, Lab. for Zero-Carbon energy, visiting Professor
Research
- Keywords
CALPHAD method, Computational thermodynamics, Phase diagrams
PublicationsNIMS affiliated publications since 2004.
Published patent applications
- 合金組成探索の自動評価装置および自動評価方法 (2026)
- 可視化プログラム、可視化装置、及び可視化方法 (2026)
- 合金組成探索の自動評価装置および自動評価方法 (2026)
Society memberships
日本金属学会, 日本鉄鋼協会, 合金状態図研究会, 日本熱測定学会
Research Center for Structural Materials
Title
CALPHAD-based thermodynamic assessment and database construction
Keywords
CALPHAD, Computational Thermodynamics, Phase equilibria
Overview
We are constructing phase diagram databases that calculate phase equilibria and thermodynamic quantities ranging from unary systems to practical multicomponent systems by evaluating the Gibbs energy of each phase using the CALPHAD method. Furthermore, we are advancing the modeling of crystal defects (such as onovacancies and divacancies), developing diverse thermodynamic calculation techniques including magnetic transitions and grain boundary phase equilibria and diversifying data provision formats through the digitization of phase diagrams.
Novelty and originality
Evaluated Gibbs energy datasets are critically assessed and provided in formats compatible with various thermodynamic calculation software. Compiling approximately 700 alloy systems.
Developed a proprietary digital phase diagram database to diversify phase diagram data formats and support data-driven materials science.
Advanced thermodynamic modeling techniques by incorporating complex lattice defects into Gibbs energy functions to analyze phase equilibria.
Details
We have released the Computational Phase Diagram Database (CPDDB) and its digitized counterpart, Digital-CPDDB, on MatNavi. These databases house phase diagram data for approximately 700 systems, ranging from unary to multicomponent systems. Building upon these binary phase diagram datasets, we are actively constructing multicomponent databases. Examples currently under development include Ni-based superalloys (Ni-Al-Co-Cr-Ti+x), Nd-based permanent magnets (Nd-Fe-B-Co-Cu-Dy-Al-Ga and Nd-Fe-B-Cu-O-C-Dy), solder materials, high-entropy alloys, and next-generation ultra-high-temperature MoSiBTiC alloys. Because these databases compile the Gibbs energy data for each individual phase, they enable the calculation and analysis of phase equilibria during actual manufacturing processes of practical materials, providing valuable insights for optimizing processing parameters and microstructures.
Summary
The development of multicomponent phase diagram databases significantly enhances the contribution of phase equilibria research to practical materials development. Expert-assessed Gibbs energy functions are expected to gain even greater value as high-quality training and high-throughput data sources for data-driven materials engineering.
この機能は所内限定です。
この機能は所内限定です。