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Computational materials "engineering" (CME) is not a commonly used term. Instead, computational materials "science" (CMS) is more common in research communities. We do not only pursue the development of basic simulation techniques, but also the application of simulations to solve practical problems appearing in industrial R&D, which is why we use the term, "engineering". In this sense, the CME is a part of CAE (Computer Aided Engineering) whose importance keeps growing in industry. 

The CMS encompasses all length scale calculation techniques from electron (~Å) to microstructure (~μm) such as first-principles (a.k.a. ab-initio), molecular dynamics (MD), Monte-Carlo (MC), phase-field (PF) and phase-field crystal (PFC), cellular automata (CA), etc. In industries, these material simulation techniques are combined with finite element analysis (usually, commercial softwares like ANSYS, ABAQUS, Synopsys TCAD, etc) in order to predict the performance of complex systems such as large-scale mechanical systems (cars and airplanes) and sub 20nm semiconductor devices (processors and memories). 

[ Scope of computational materials science ]

Each technique has its pros and cons (see the following table). Therefore, the proper choice of the technique for the problem to solve is very important. Recently, the multi-scale approach that combines two or more techniques is frequently used to solve complex engineering problems in industrial research and development. 

[ Comparison of material simulation methods ] 

[ Example of multi-scale modeling: a polysilicon channel in 3D NAND flash memory ]

The importance of CMS has grown drastically over years. Here's a part of US President Barack Obama's speech on advanced manufacturing (June 2011). 

“To help businesses discover, develop, and deploy new materials twice as fast, we’re launching what we call the Materials Genome Initiative. The invention of silicon circuits and lithium-ion batteries made computers and iPods and iPads possible - but it took years to get those technologies from the drawing board to the marketplace. We can do it faster.”

The main point of the MGI is supporting the development of softwares and material characterization equipments to construct "eco-systems" for faster discover or development of new materials. 

In many industries, modeling and simulation is performed prior to experiments that require a lot of money, time, and human efforts. For example, the semiconductor industry states that they saved about 35% of manufacturing cost by use of TCAD simulation according to the ITRS 2012 updates.   

There are many success stories in industry on simulation. However, the range that can be covered by current CMS technologies is still limited. Especially, the kinetics of many nanoscale material systems still cannot be modeled because the system involves too many atoms for current atomic scale calculation ability but it has too few atoms to show good averaged behavior with little fluctuation at the same time. In addition, quantum model is required. 

In conclusion, there co-exist growing necessity and many unexplored problems in this field. If you are interested, do not hesitate to join us!