One of the most significant accomplishments in computational materials science is the ability to predict materials properties at a level of accuracy and reliability, which is starting to reach - and in some cases surpass - that of experiment. Materials properties, which have become accessible to computations, encompass an impressive range such as the structure of bulk solids, defects, surfaces and interfaces, thermochemistry, mechanical properties, electronic excitations and magnetic behaviour. These remarkable capabilities have attracted the attention of experimental scientists and are now becoming part of industrial research and materials engineering. In this context, this Symposium focuses on ab initio methods, since this type of approach provides deep and unique insight into materials and it has high predictive capabilities for novel systems. A particularly exciting area of computational materials science is the connection between the level of electronic structure and the macroscopic behaviour such as, for example, the ability of a metal to store hydrogen or the shear strength of a material. Driven by the growing interest in nanostructures, the study of systems with reduced dimensionality represents another fascinating field of application. This includes reactions on surfaces as found in heterogeneous catalysts, sensors, and in the environmental degradation of materials. Three critical challenges stand out as major drivers for new theoretical and computational developments, namely (1) the enormous gap between the time scales at the macroscopic and atomic levels; (2) the desire to study larger systems such as dislocations, and (3) the need for higher accuracy, especially in the treatment of excitations. Recent progress in theories such as time-dependent DFT and other treatments of excited states provide promising perspectives and are thus part of this Symposium. The growing importance of molecular systems in materials science such as organic conductors and organic optoelectronic devices requires a broad range of computational capabilities. The Symposium will include this type of highly promising areas, which point towards a connection between solid state science, molecular sciences, and biological sciences.
Scope and Topics
Scientific Committee:
The following invited speakers did kindly agree to present lectures during symposium:
A complementary workshop and hands-on training session on applications of atomistic simulations in materials science will be organized for the participants of Computational Materials Science seminar.
Please consider participation in the following satellite events:
Symposium is organised by:
Proceedings of the Symposium H of E-MRS Fall Meeting will be published in "Materials Science". All manuscripts will be reviewed before publication. More information about the "Materials Science" journal can be found at: http://www.materialsscience.pwr.wroc.pl. In particular an instruction for authors can be found at: http://www.materialsscience.pwr.wroc.pl/index.php?id=6.
Additional information:
Number of pages:
Invited - max. 12 pages
Contributed (poster and oral) - max. 9 pages
Text:
- Times New Roman 12 pts.
- double spaced
- A4, all margins 2,5 cm
All articles should be submitted to the Manuscript Office the first day of the conference (or date of arrival). The manuscripts should be delivered in three copies and accompanied by a disk (DOS format floppy or CD-ROM) containing text and figures. Please make sure that disk files and hardcopies are identical.
Please send the paper to:
Warsaw University of Technology
Materials Science and Engineering Faculty
ul. Woloska 141
02-507 Warsaw
Poland
e-mail: jzdunek@inmat.pw.edu.pl
Tel: +48 22 660 8556
Fax: +48 22 660 8514
Website address is http://www.e-mrs.org/meetings/fall2004/sympH.
Contact e-mail address: twejrzanowski@inmat.pw.edu.pl.
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