In the field of atomistic simulation of materials, let me know what application areas would be of most interest. Here are a few suggestions to help prompt your thinking:
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Microelectronics – predicting and understanding work functions and band gap engineering. The role of impurities, dopants, and defects |
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Metals and alloys – understanding precipitation hardening, predicting solubility products, alloy design |
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Diffusion through the bulk, on surfaces, and at grain boundaries |
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Interfacial properties – the strength of interfaces and the role of additives and impurities in affecting this |
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Mechanical properties |
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Designing new thermoelectric materials |
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Reactions on surfaces |
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Understanding materials issues in the nuclear energy industry |
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Understanding phase transitions and phase behavior (need to know types of materials of interest) |
Abstract:
Computational materials science based on ab initio calculations has become an engineering tool. Three main factors have contributed to this remarkable development, namely (1) computational approaches have matured to a point where accurate calculations of a wide range of materials properties have become possible, (2) unprecedented compute-power is widely available and continues to grow, and (3) the solutions of many urgent problems of today’s society, for example clean, sustainable energy, are related to materials issues. During the past decade, Materials Design, Inc. has developed a software environment called MedeA. This platform facilitates the work of research scientists and engineers in obtaining the full benefits from today’s leading capabilities of computational materials science ranging from inorganic crystalline materials to fluids of organic molecules. MedeA integrates leading experimental structural databases and phase diagrams, convenient model building and analysis tools, and computational programs based on quantum mechanics as well as forcefields. The capabilities will be illustrated by recent applications including the effect of alloying elements and impurities on the strength of grain boundaries of Zr, the thermodynamics and kinetics of adsorption, dissociation, and diffusion of iodine on Zr, the diffusion of H, D, and T in Ni, and the structural and electronic properties of metal/oxide interfaces including an assessment of the performance of post-DFT methods (hybrid functionals, GW). A perspective on future developments including the connection of ab initio and forcefield approaches will conclude this lecture.
About Speakers:
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Prof./Dr. Erich Wimmer President, CEO / Materials Design Inc. He initiated and led an industrial consortium of companies such as DuPont, Exxon and 3M to develop a new generation of software ("UniChem"). Prior to joining Cray Research, he held a faculty position in physical chemistry at the University of Vienna, Austria. He is author and co-author of over 100 scientific publications and book contributions. Erich is co-founder and one of the editors of the Journal of Computer-Aided Materials Design. He also serves as referee of international journals including Science and Physical Review, and was recently nominated “Outstanding Referee” by the American Physical Society. He is also a long-time member of the American Chemical Society and the Materials Research Society. He received his Ph.D. in chemistry in 1977 from the University of Technology in Vienna, Austria. As research associate in the group of Prof. A. J. Freeman at Northwestern University, Erich was instrumental in the development of a highly accurate quantum mechanical method. Known as the FLAPW method, it calculates structural, electronic and chemical properties of solids and surfaces. |
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Dr. Stephen J. Mumby Vice President /Materials Design Inc From 1985 to 1989, Stephen worked on materials needs for high-speed electronic packaging applications as a Member of Technical Staff at AT&T Bell Laboratories. Immediately after graduation, he worked as a Visiting Scientist in the Polymer Science Department of the IBM Research Facility in San Jose, California. He was awarded two degrees from University of Aston in Birmingham, U.K. -- an undergraduate degree with First Class Honors in Physics and Chemistry in 1980, and a Ph.D. in Physical Polymer Chemistry in 1983. He has over twenty publications in refereed scientific journals and is a Fellow of the Royal Society of Chemistry. |
| 日期‧地點 |
第一場：
11/18 台南縣新市鄉南科三路28號 國家高速網路與計算中心 南部事業群 (2pm-4pm)
第二場：
11/19 台南 國家理論科學研究中心 ,成功大學內 (10am-12pm)
第三場：
11/19 台灣大學機械系742會議室 (4pm-6pm) |
| 參加對象 |
材料設計,半導體材料,奈米材料,研究生和教授 |
| 報名 |
國家高速網路與計算中心 場次 請於11/17(三)下午5點以前預先向林秀美小姐(meimei916@nchc.org.tw)報名
國家理論科學研究中心 場次 2011/11/16~2011/11/19開放報名 |
| Further info |
Please visit www.materialsdesign.com and www.cadmen.com | |
