Molecular models of polycrystalline and porous materials

• Autorzy: Mrozek A.

Warianty tytułu

Molekularne modele materiałów polikrystalicznych i porowatych

• Języki publikacji: EN

Abstrakty

EN

This paper is contribution to the special issue of the CMMS journal, devoted to modelling of the polycrystalline structures. Creation of the metallic polycrystalline and porous structures based on the molecular dynamics (MD) simulations are presented in this paper. The simple Morse potential, as well as, the more sophisticated Embedded Atom Method (EAM) are engaged to model atomic interactions. The presented methods of creation of the polycrystalline and porous molecular models are discussed and illustrated with proper numerical examples. The series of tensile tests and comparison of the mechanical properties between obtained polycrystalline structures is included, along with the description of the algorithm of the computation of the mechanical properties and the stress-strain relations. Additional tests are carried out with ideal Morse and EAM monocrystals in order to validate our molecular models and results. The simulations of creation polycrystalline and porous models are performed using the massively-parallel MD solver with NVT ensemble and tensile tests utilize so-called Non-Equilibrium Molecular Dynamics (NEMD).

PL

Tematyka pracy dotyczy metod tworzenia oraz badania własności mechanicznych atomowych modeli materiałów polikrystalicznych oraz porowatych przy wykorzystaniu Dynamiki Molekularnej. Przedstawionych zostało kilka różnych technik otrzymywania w/w struktur, m. in. kontrolowane schładzanie układu atomów oraz modyfikacja zasięgu oddziaływań międzyatomowych (funkcji potencjału atomowego). Każda metoda zilustrowana została przykładami, omówiony został również wpływ wybranych parametrów na wyniki symulacji numerycznej. W dalszej części artykułu opisano sposób wyznaczania własności mechanicznych modeli molekularnych: wyznaczania składowych tensora mikronaprężenia, krzywych naprężenie-odkształcenie i modułu Younga. Utworzone przedstawionymi metodami, zrównoważone i stabilne modele atomowe mogą posłużyć jako materiał wejściowy - rozwiązania początkowe - do dalszych symulacji wykorzystujących dynamikę lub statykę molekularną.

Słowa kluczowe

EN

nanomechanics; polycrystals; porous materials; molecular dynamics; digital material representation; mechanical properties

• Wydawca: Wydawnictwa AGH
• Czasopismo: Computer Methods in Materials Science
• Rocznik: 2014
• Tom: Vol. 14, No. 1
• Strony: 27--36
• Opis fizyczny: Bibliogr. 36 poz., rys.

Twórcy

autor

Mrozek A.

• Institute of Computer Science, Cracow University of Technology, Warszawska 24, 31-155 Cracow, Poland

Bibliografia

• Baskes, M.I., 1992, Modified Embedded-Atom Potentials for Cubic Materials and Impurities, PhysicalHoover Review B, 46, 2727-2742.
• Baskes, M.I., Johnson, R.A., 1994, Modified Embedded Atom Potentials for hep Metals, Modelling and Simulaton in Material Science and Engineering, 2, 147-163.
• De Berg, M., Van Kreveld, M., Overmars, M., Schwarzkopf, O., 2000, Computational geometry algorithms and applications, Springer-Verlag, Berlin Heidelberg.
• Burczynski, T., Mrozek, A., Gorski, R., Kus, W., 2010, The molecular statics coupled with the subregion boundary element method in multiscale analysis, International Journal for Multiscale Computational Engineering, 8, 319-330.
• Chatterjee, S.K., 2008, Crystallography and the World of Symmetry, Springer Series in Material Sciences, 113, Springer, Berlin Heidleberg.
• Chiang, K.N., Chou, C.Y., Wu, C.J., Yuan, C.A., 2006, Prediction of the bulk elastic constant of metals using atomic-level single-lattice analytical method, Applied Physics Letters, 88, 171904.
• Daw, M.S., Baskes, M.I., 1984, Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals, Physical Review B, 29, 6443-6453.
• Daw, M.S., Foiles, S.M., Baskes, M.I., 1993, The embedded-atom method: a review of theory and applications, Materials Science Reports, 9, 7-8, 251-310.
• Foiles, S.M., Baskes, M.I., Daw, M. S., 1986, Embedded Atom Method functions for fee metals Cu, Ag, Au, Ni, Pd, Pt and their alloys, Physical Review B, 33, 7983-7991.
• Girifalco, L. A., Weizer, V.G., 1959, Application of the Morse potential function to cubic metals, Physical Review, 114, 687-690.
• Griebel, M., Knapek, S., Zumbusch, G, 2007, Numerical
• Simulation in Molecular Dynamics: Numerics,
• Algorithms, Parallelization, Applications,
• Computational Science and Engineering, 5, Springer, Berlin Heidelberg.
• Holian, B.L., Voter, A.F., Wagner, N.J., Ravelo, R.J., Chen, S.P., Hoover, W.G., Hoover, C.G., Hammerberg, J.E., Dontje, T.D., 1991, Effects of pairwise and many-body forces on high-stress plastic deformation, Physical Review A, 43, 6, 2655-2661.
• Hoover, W.G., 1985, Canonical dynamics: Equilibrium phase-space distributions, Physical Review A, 31, 3, 1695-1697.
• Jacobsen, K.W., Norskov, J.K., Puska, M.J., 1987, Interatomic interactions in the effective-medium theory, Physical Review B, 35, 14, 7423-7442.
• Krivtsov, A.M., Wiercigroch, M., 2013, Molecular Dynamics Simulation of Mechanical Properties for Polycrystalline Materials, Materials Physics and Mechanics, 3, 45-51.
• Krivtsov, A.M., 2003, Molecular Dynamics Simulation of Impact Fracture in Polycrystalline Materials, Meccanica, 38, 61-70.
• Madej, L., Szyndler, J., Pasternak, K., Przenzak, M., Rauch, Ł., 2011, Tools for generation of digital material representations, Proc. Conf., Materials Science & Technology, Columbus, Ohio.
• Mishin, Y., Farkas, D., Mehl, M.J., Papaconstantoopoulos, D.A., 1999, Interatomic potentials for monoatomic metals form experimental data and ab-initio calculations, Physical Review B, 59, 5, 3393-3407.
• Morse, P.M, 1929, Diatomic Molecules According to the Wave Mechanics. II. Vibrational levels, Physical Review, 34, 57-64.
• Mrozek, A., Burczyński, T., 2012, Computational Models of Nanocrystalline Materials, Applied Sciences and Engineering, ECCOMAS 2012, eds, Eberhardsteiner, J. et al.
• Mrozek, A., Burczyński, T., 2013, Computational Models of Polycrystalline Materials, International Journal for Multiscale Computational Engineering, accepted for publication.
• Nose, S., 1984, A unified formulation of the constant temperature molecular dynamics methods, The Journal of Chemical Physics, 81, 1, 511-519.
• Ptaszny, J., Fedelinski, P., 2011, Numerical homogenization by using the fast multipole boundary element method, Archives of Civil and Mechanical Engineering, 11, 1.181-193.
• Rapaport, D., 2004, The Art of Molecular Dynamics Simulation, Cambridge University Press, UK.
• Roylance, D., 2000, Atomistic basis of elasticity, MIT.
• Scarpa, F., Adhikari, S., Phani, A.S., 2009, Effective elastic mechanical properties of single layer graphene sheets, Nanotechnology, 20, 06709-06719.
• Shengping, S., Atluri, S.N., 2004, Atomic-level Stress Calculation and Continuum-Molecular System Equivalence, Com-puter Modeling in Engineering & Sciences, 6, 1, 91 -104.
• Sieradzki, L., Madej, L., 2013, A perceptive comparison of the cellular automata and Monte Carlo techniques in application to static recrystallization modeling in polycrystalline materials, Computational Material Science, 67, 156-173.
• Sitko, M., Madej, Ł., 2013, Development of the parallel Monte Carlo grain growth algorithm, Proc. Conf, Computer Methods in Mechanics CMM2013, Poznań.
• Tsai, D.H., 1979, The virial theorem and stress calculation in molecular dynamics, The Journal of Chemical Physics, 70, 03, 1375-1382.
• Tuckerman, M.E., Mundy, Ch. J., Balasubramanian, S., Klein, M.L., 1997, Modified nonequilibrium molecular dynamics for fluid flows with energy conservation, The Journal of Chemical Physics, 106, 13, 5615-5621.
• Wen, Y. H., Wu, S. Q., Zhang, J. H., Zhu, Z. Z., 2008, The elastic behavior in Ni monocrystal: Nonlinea effects, Solid State Communications, 146, 253-257.
• Zhou, M., 2003, A new look at the atomic level virial stress: on continuum-molecular system equivalence. Proceedings of the Royal Society of London. Series A: Mathematical Physical and Engineering Sciences, 459, 2037, 2347-2392.