Computational Materials Science

I have been working on the development of software system to enable multiscale and multicomponent materials simulations for designing Aluminum-rich materials. This project is joint with Profs. Padma Raghavan, Long-Qing Chen and Zi-Ku Liu funded by NSF-ITR MatCASE project . In computational materials science and engineering, many computational methods have been developed to predict materials properties in atomistic, microscopic and macroscopic scales as well as bulk thermodynamic properties of complex materials. In particular, many materials properties can be found through the analysis on the temporal and spatial evolution of microstructures, which represent domain structure of materials in microscopic scales. Effective and efficient microstructure prediction is performed through phase-field simulations. However, accurate phase-field simulations require accurate information of other materials properties obtained through experiments and simulations in atomistic scales. Furthermore, the prediction of mechanical properties using finite element analysis in macroscopic scales requires an accurate representation of microstructures. Therefore, it is very important to develop software systems to automate the connection between simulation programs in different scales through the materials property database. Such software systems will enable us to design materials throughout the scales of interest. In fact, my software approach can be applied to other computational science and engineering disciplines that requires connection of simulations in different scales and different type of physics.

Related publications

• Keita Teranishi, Samrat Choudhury, Padma Raghavan, and Long-Qing Chen, Optimization of Parameter Sweeping Simulations for Phase Stability Analysis of Ferroelectric Thin Films. To be submitted to Computer-Aided Materials Design.
• Keita Teranishi, Samrat Choudhury, Tao Wang, Padma Raghavan, Long-Qing Chen and Zi-Kui Liu, Compact data representations of 3-Dimensional Microstructures, To be submitted to Modeling and Simulations in Materials Science and Engineering,
• Keita Teranishi, Tao Wang, Jingxian Zhang, Padma Raghavan, Long-Qing Chen and Zi-Kui Liu, Readily Regenerable Reduced Representation for 2-Dimensional Microstructures, Computational Materials Science, to appear.
• Madhu Menon, Ernst Richter, Ingyu Lee, Keita Teranishi, Padma Raghavan, Large scale simulations of branched Si-nanowires Proceedings of The IEEE/ACM International Workshop on High Performance Computing for Nano-science and Technology (HPCNano05), to appear (2006).
• Keita Teranishi, Padma Raghavan, and Zi-Kui Liu, Towards A Grid Enabled System for Multicomponent Materials Design. on the proceedings of CCGrid2004, 4th IEEE/ACM International Symposium on Cluster Computing and the Grid, Chicago IL, April 19-22, 2004. (The acceptance rate was 27%) PDF
• M. Menon, E. Richter, P. Raghavan and K. Teranishi, Large Scale Quantum Mechanical Simulations of Carbon Wires, Superlattices and Microstructures, Vol. 27, No. 5/6, pp. 577-581, Jun 2000.