SIDORENKO S.I., ZAMULKO S.A., KONOREV S.I.
ABSTRACT
Application of polynomial invariants of graphs is considered as basic information for breaking up of a graph. The use of the objective function — a self-weighted sum of squares of distances between the network nodes is offered for clusterization of the network nodes. The method of the Lagrange indefinite multipliers was used for minimization of the objective function, the condition of symmetry and positive definiteness of the Laplace matrix.
KEYWORDS
computational materials design, new materials with predetermined properties, direct problem, inverse problem.
REFERENCES
1. Ogorodnikov, V.V., Pokropivnyy, V.V. and Shtern, M.B. (2008), Kompyuternoe modelirovanie v materialovedenii. Neorganicheskoe materialovedenie: Entsikloped. izd. V 2 t. Pod red. Skorokhoda, V.V., Gnesina, G.G. T. 1: Osnovy nauki o materialakh [Computer simulations in materials science. Inorganic materials. Encyclopedias. Ed. In 2 v. Ed. Skorokhod, V.V., Gnesin, G.G. Vol. 1. The Basics of materials science], Nauk. dumka, Kiev, Ukraine, pp. 1092-1145.
2. Billinge, S.J.L., Rajan, K. and Sinnott, S.B. (2006), “From Cyberinfrastructure to Cyberdiscovery in Materials Science: Enhancing outcomes in materials research, education and outreach”, Report from a workshop held in Arlington, August 3-5, 2006, Virginia.
3. Iwata, S., Ohsawa, Y., Tsumoto, Sh. and et al. (2008), Communications and Discoveries from Multidisciplinary Data, Springer.
4. Rajan, K. (2005), “Materials informatics”, Materials Today, Vol. 8, pp. 38-45.
5. Raabe, D. (1998), Computational Materials Science, Wiley-VCH, Weinheim.
6. Sydorenko, S.I. and Zamulko, S.O. (2013), “Direct and inverse problems in computer construction materials”, Naukovi visti NTUU «KPI», no. 4, pp. 148-151.
7. Toyohiro, Chikyow (2006), “Trends in Materials Informatics in Research on Inorganic Materials”, Quarterly Review, no. 20, pp. 59-71.
8. Changwon Suh, Arun Rajagopalan, Xiang Li and Krishna Rajan (2002), “The Application of Principal Component Analysis to Materials Science Data”, Data Science Journal, Vol. 1, pp. 19-26.
9. Frenkel, D. and Smit, B. (1996), Understanding Molecular Simulations: From Algorithms to Applications, Academic Press, San Diego.
10. Yamamoto, T., Ohnishi, S., Chen, Ying and Iwata, S. (2009), “Effective Interatomic Potentials Based on The First-Principles Material Database”, Data Science Journal, Vol. 8, pp. 62-69.
11. Gang Yu, Jingzhong Chen and Li Zhu. (2009), “Data mining techniques for materials informatics: datasets preparing and applications”, Second International Symposium on Knowledge Acquisition and Modeling, IEEE, Vol 2, pp. 189-192.
12. Abicht, L., Freikamp, H. and Schumann, U. (2006), “Identification of Skills Needs in Nanotechnology”, CEDEFOP Panorama Series, 2006, available at: http://www.trainingvillage.gr/etv/Information_resources/Bookshop/publication_details.asp?pub_id=426
13. Lei Liu, Hui Zhang, Jianhui Li and et al. (2012), “Building a Community of Data Scientists: an Explorative Analysis”, Data Science Journal, Vol. 8, pp. 201-207.
14. Tan, P.-N., Steinbach, M. and Kumar, V. (2000), Introduction to Data Mining, Addison-Wesley, NY.
15. Ramalhete, P.S., Senos, A.M.R. and Aguiar, C. (2010), “Digital Tools for Material Selection in Product Design”, Materials and Design, Vol. 31, pp. 2275-2287.
16. Deng, Y.-M. and Edwards, K.L. (2007), “The role of Materials Identification and Selection in Engineering Design”, Ibid., Vol. 28, pp. 131-139.
17. Nong Zhi-sheng, Zhu Jing-chuan, Yu Hai-ling and Lai Zhong-hong (2012), “First Principles Calculation of Intermetallic Compounds in Fe Ti Co Ni V Cr Mn Cu Al System High Entropy Alloy”, Transactions of Nonferrous Metals Society of China, Vol. 22, Issue 6, pp. 1437-1444.
18. Shaoqing Wang and Hengqiang, Ye. (2011), “First-Principles Studies on the Component Dependences of High-Entropy Alloys”, Advanced Materials Research, Vol. 338, pp. 380-383.
19. Akai, H., Ogura, M. and Long, N.H. (2009), “Computational Materials Design and its Application to Spintronics”, Japan—Germany Joint Workshop, Kyoto, Jan. 21-23, 2009, available at: http:// www.jst.go.jp/sicp/ws2009_ge3rd/ presentation/29.pdf
20. Sydorenko, S.I., Zamulko, S.O., Voloshko, S.M. and Konorev, S.I.(2012), AS No 45279 Ukraine ”The algorithm of computer design of new materials”, publication date August 22, 2012. Bulletin no. 27.
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