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	Deformation mechanisms in crystals by means of molecular dynamics Lamberský, Vojtěch ; Grepl, Robert (referee) ; Černý, Miroslav (advisor) This work deals with molecular dynamics modeling of processes in condensed matter on atomic level. The physical principles used to predict motion of atom or molecule groups are described in the retrieval part. Then follows a description of the EAM method, ways how to parallelize computing on many processors and how perform calculation optimizing. Finally, we perform a theoretical tensile strength computation using Lammps program. Detailed record
	Deformation mechanisms in crystals by means of molecular dynamics Lamberský, Vojtěch ; Grepl, Robert (referee) ; Černý, Miroslav (advisor) This work deals with molecular dynamics modeling of processes in condensed matter on atomic level. The physical principles used to predict motion of atom or molecule groups are described in the retrieval part. Then follows a description of the EAM method, ways how to parallelize computing on many processors and how perform calculation optimizing. Finally, we perform a theoretical tensile strength computation using Lammps program. Detailed record
	Ab initio calculations of theoretical strength and phase stability in copper Černý, M. ; Šob, Mojmír ; Šandera, P. Simulation of tensile test of copper cryslat along <001> is performed using ab initio full-potential linear augmented plane waves (FLAPW) method. Both the local density approximation (LDA) and generalized gradient approximation (GGA) are used to evaluate exchange-correlation contribution to the total energy. Equilibrium lattice parameter and Young modulus are computed ro assess reliability of our results by comparing them with experiment. Stability conditions for uniaxially loaded system are presented and analyzed. Finally, the ideal strength (IS) is calculated. Detailed record

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