Computational materials

In what follows, some of these approaches will be further discussed. A very detailed and exhaustive survey of the various basic techniques and the problems that have been treated with them will be found in the first comprehensive text on computational materials science , by Raabe (1998). Another book which covers the principal techniques in great mathematical detail and is effectively focused on materials, especially polymers, is by Frenkel and Smit (1996). 

Raabe, D. (1998) Computational Materials Science (Wiley-VCH, Weinheim). 

Institut fur Theoretische Physik and Center for Computational Materials Science Technische Universitdt Wien Wiedner Hauptstr. 8-10, A-IO4O W ien, Austria... 

The contributions of J. Furthmiiller, P. Kackell, K. Seifert, R. Stadler, and R. Pocl-loucky to various parts of the work described in this article is gratefully acknowledged. Part of this work has been supported by the Bundesministerium fiir Wissenschaft, Forschung und Kunst through the Center for Computational Materials Science. 

Hakkinen, H. and Moseler, M. (2006) 55-Atom dusters of silver and gold Symmetry breaking by relativistic effects. Computational Material Science, 35, 332-336. 

Ge, Q., Song, C. and Wang, L. (2006) A density functional theory study of CO adsorption on Pt—Au nanopartides. Computational Material Science, 35, 247-253. 

Bonadc-Koutecky, V., Mitric, R., Burgel, C. and Schafer-Bung, B. (2006) Cluster properties in the regime in which each atom counts. Computational Material Science, 35, 151-157. 

Skorodumova, N.V. and Simak, S.I. (2000) Spatial configurations of monoatomic gold chains. Computational Material Science, 17, 178—181. 

Nara, H., Kobayasi, T., Takegahara, K., Cooper, M.J. and Timms, D.N. (1994) Optimal number of directions in reconstructing 3D momentum densities from Compton profiles of semiconductors, Computational Materials Sci., 2, 366-374. 

Karlstrom G, Lindh R, Malmqvist P-A, Roos B, Ryde U, Veryazov V, Widmark P-O, Cossi M, Schimmelpfennig B, Neogrady P, Seijo L (2003) Molcas a program package for computational chemistry. Comput material sci 28 222... 

Pictures taken from Crystal Lattice Structures Web page cst-www.nrl.navy.mil/lattice/ provided by Center for Computational Materials Science of United States Naval Research Laboratory... 

Advances in computational capability have raised our ability to model and simulate materials structure and properties to the level at which computer experiments can sometimes offer significant guidance to experimentation, or at least provide significant insights into experimental design and interpretation. For self-assembled macromolecular structures, these simulations can be approached from the atomic-molecular scale through the use of molecular dynamics or finite element analysis. Chapter 6 discusses opportunities in computational chemical science and computational materials science. 

O. Borodin and G. D. Smith, in Computational Materials Chemistry Methods and Applica-... 

Continuing with the mini-theme of computational materials chemistry is Chapter 3 by Professor Thomas M. Truskett and coworkers. As in the previous chapters, the authors quickly frame the problem in terms of mapping atomic (chemical) to macroscopic (physical) properties. The authors then focus our attention on condensed media phenomena, specifically those in glasses and liquids. In this chapter, three properties receive attention—structural order, free volume, and entropy. Order, whether it is in a man-made material or found in nature, may be considered by many as something that is easy to spot, but difficult to quantify yet quantifying order is indeed what Professor Truskett and his coauthors describe. Different types of order are presented, as are various metrics used for their quantification, all the while maintaining theoretical rigor but not at the expense of readability. The authors follow this section of their... 

J. W. Kang, H. J. Hwang, K. S. Kim, Molecular dynamics study on vibrational properties of graphene nanoribbon resonator under tensile loading., Computational Materials Science, vol. 65, pp. 216-220, 2012. 

S. K. Georgantzinos, G. I. Giannopoulos, D. E. Katsareas, P. A. Kakavas, N. K. Anifantis, Size-dependent non-linear mechanical properties of graphene nanoribbons., Computational Materials Science, vol. 50, pp. 2057-2062, 2011. 

O Dell, C. S., Walker, G. W., Richardson, P. E., 1986. Electrochemistry of the chalcocite-xandiate system. J. Appl. Electrochem., 16 544-554 Opahle, I., Koepemik, K., Eschrig, H., 2000. Full potential band stracture calculation of iron pyrite. Computational Materials Science, 17(2 - 4) 206 - 210 Page, P. W. and Hazell, L. B., 1989. X-ray photoelectron spectroscopy (XPS) studies of potassium amyl xanthate (KAX) adsorption on precipitated PbS related to galena flotation. Inter. J. Miner. Process, 25 87 - 100... 

Qiu Guanzhou, Yu Runlan, Hu Yuehua, Qin Wenqing, 2004. Corrosive electrochemistry of jamesonite. Trans. Nonferrous Met. Soc. China, 14(6) 1169- 1173 Qiu Guanzhou, Xiao Qi, Hu Yuehua, 2004. First-principles calculation of the electronic structure of the stoichiometric pyrite FeS2(100) surface. Computation Materials Science, 03-11 ... 

Ohno, K. Esfarjani, K. Kawazoe, Y. Computational Materials Science, Springer-Verlag Berlin, Heidelberg, 1999 pp 21—25. 

Stephen J. Paddison received a B.Sc.(Hon.) in Chemical Physics and a Ph.D. (1996) in Physical/Theoretical Chemistry from the University of Calgary, Canada. He was, subsequently, a postdoctoral fellow and staff member in the Materials Science Division at Los Alamos National Laboratory, where he conducted both experimental and theoretical investigations of sulfonic acid polymer electrolyte membranes. This work was continued while he was part of Motorola s Computational Materials Group in Los Alamos. He is currently an Assistant Professor in the Chemistry and Materials Science Departments at the University of Alabama in Huntsville, AL. Research interests continue to be in the development and application of first-principles and statistical mechanical methods in understanding the molecular mechanisms of proton transport in fuel-cell materials. 

Inerbaev, T.M. Belosludov, V.R. Belosludov, R.V. Sluiter, M. Kawazoe, Y. (2006). Dynamics and equation of state of hydrogen clathrate hydrate as a function of cage occupation. Computational Materials Science, 36 (1-2), 229-233. 

E. Batista and H. Jonsson, Computational Materials Science (in press). 

P. E. A. Turchi, A. Gonis and L. Colombo, eds., Tight-Binding Approach to Computational Materials Science (Materials Research Society, Warrendale, 1998). 

G.D. Smith, in Computational Materials research, Hinkley, J.A. and Gates, T. S. eds., NASA Conference Publication 10190, Williamsburg, Virginia, January 4-5, 1996. 

V. Fiorentini and F. Meloni, Proceedings of the VI Italian-Swiss Workshop on Advances in Computational Materials Science, Proceedings of a conference held in S. Margherita di Pula, (Cagliari), 28 September-2 October 1996, in Conf. Proc. - Ital. Phys. Soc., Vol. 55, Ed Compos, Bologna, Italy, 1997. 

Saburo Nagakura and P. Rama Rao, India-Japan Joint Seminar on Computational Materials Science, Based on a conference held 21-22 October 1996, in Hyderabad, in Bull. Mater. Sci., 20 (6), Indian Academy of Sciences, Bangalore, 1997. 

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