Developing Thermodynamic Database from First-principles Calculations Data A. Saengdeejing1, R. Sahara1 and Y. Toda2 Developing Thermodynamic Database from First-principles Calculations Data 1 Research Center for Structural Materials, National Institute for Materials Science (NIMS) 2 Center for Basic Research on Materials, National Institute for Materials Science (NIMS) A. Saengdeejing1, R. Sahara1 and Y. Toda2 1 Research Center for Structural Materials, National Institute for Materials Science (NIMS) First-principles calculations have increasingly become essential tool to provide a thermodynamic data 2 Center for Basic Research on Materials, National Institute for Materials Science (NIMS) for assessing the thermodynamic database through the CALPHAD methodology. As the computational power becomes more powerful and easily accessible, first-principles calculations become a preferred First-principles calculations have increasingly become essential tool to provide a thermodynamic data method than the, time consuming and costly, experimental procedures used for determining the for assessing the thermodynamic database through the CALPHAD methodology. As the computational thermochemistry properties of the phases within the target system. This can help accelerating the alloys power becomes more powerful and easily accessible, first-principles calculations become a preferred development process even in the complex multi-component system. First-principles calculations are method than the, time consuming and costly, experimental procedures used for determining the performed to obtain the Gibbs free energy description of any structures that represented the end-thermochemistry properties of the phases within the target system. This can help accelerating the alloys members or disordered states in the binary and ternary systems. By using only first-principles development process even in the complex multi-component system. First-principles calculations are calculations data for both end-members thermodynamic description and interaction parameters, the Al-performed to obtain the Gibbs free energy description of any structures that represented the end-Ni-Ti and Al-Nb-Ni Without relying on any members or disordered states in the binary and ternary systems. By using only first-principles experimental data, both Al-Ni-Ti and Al-Nb-Ni thermodynamic databases can reproduce the ternary calculations data for both end-members thermodynamic description and interaction parameters, the Al-phase diagram comparable to the published database from experimental data assessment. Ni-Ti and Al-Nb-Ni Without relying on any experimental data, both Al-Ni-Ti and Al-Nb-Ni thermodynamic databases can reproduce the ternary phase diagram comparable to the published database from experimental data assessment. Kinetic Parameters for Strength Recovery in Self-healing Ceramics M. Rahman 1, T. Osada 2,3 and S. Ozaki 2,3 Kinetic Parameters for Strength Recovery in Self-healing Ceramics 1 Graduate School of Engineering Science, Yokohama National University 2 High Temperature Materials Group, Research Center for Structural Materials, National Institute for M. Rahman 1, T. Osada 2,3 and S. Ozaki 2,3 Materials Science (NIMS) 1 Graduate School of Engineering Science, Yokohama National University 3 Division of System Research, Faculty of Engineering, Yokohama National University 2 High Temperature Materials Group, Research Center for Structural Materials, National Institute for Materials Science (NIMS) Self-healing ceramic materials are emerging candidates in various engineering components, including 3 Division of System Research, Faculty of Engineering, Yokohama National University high-temperature structures, electronics devices, and even in biomedical implants. In the last couple of performed to examine the healing decades, numerous experimental investigations have been Self-healing ceramic materials are emerging candidates in various engineering components, including mechanisms, the factors affecting it, and the recovery of mechanical properties. Not only experimental, high-temperature structures, electronics devices, and even in biomedical implants. In the last couple of but also finite element (FE) modeling approaches have also become indispensable to study healing decades, numerous experimental investigations have been performed to examine the healing characteristics under arbitrary boundary conditions before applying them in sophisticated engineering mechanisms, the factors affecting it, and the recovery of mechanical properties. Not only experimental, applications. Kinetic parameters are reported to be necessary in FE analysis if universal damage-healing but also finite element (FE) modeling approaches have also become indispensable to study healing model is considered for matrices incorporated with healing-agents. Kinetic parameters can be characteristics under arbitrary boundary conditions before applying them in sophisticated engineering approximately determined by inverse analysis in making comparison between experimental and applications. Kinetic parameters are reported to be necessary in FE analysis if universal damage-healing theoretical strength recovery. Previously proposed volume-gain models such as bridging and tip-to-model is considered for matrices incorporated with healing-agents. Kinetic parameters can be mouth filling models can be implemented in inverse analysis to determine kinetic parameters, healing-approximately determined by inverse analysis in making comparison between experimental and agent oxidation rate, and average strength recovery rate. Bridging model for short period of healing time theoretical strength recovery. Previously proposed volume-gain models such as bridging and tip-to-and tip-to-mouth model for long period can be considered as remaining crack size is crucial factor to mouth filling models can be implemented in inverse analysis to determine kinetic parameters, healing-calculate theoretical strength recovery in nonlinear elastic fracture mechanics equation. agent oxidation rate, and average strength recovery rate. Bridging model for short period of healing time and tip-to-mouth model for long period can be considered as remaining crack size is crucial factor to calculate theoretical strength recovery in nonlinear elastic fracture mechanics equation. ternary thermodynamic databases are constructed. ternary thermodynamic databases are constructed. Poster Presentation ｜NIMS Award Symposium 2023 P4 ｜ ModelingPP44--0055 PP44--0055 PP44--0066 PP44--0066 71
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