Ab initio výpočty teoretické pevnosti mědi při jednoosém zatížení

Ab initio Calculations of Theoretical Strength of Copper under Uniaxial Tension

abstrakt

en

Ideal strength of copper based on simulation of tensile test along [001] direction is performed using ab-initio full-potential linear augmented plane waves (FLAPW) method. Both the local density approximation (LDA) and generalized gradient approximation (GGA) were used to evaluate exchange-correlation contribution to the total energy. Equilibrium lattice parameter and Young modulus are computed to asses reliability of our results by comparing them with experiment. Stability conditions for uniaxialy loaded system are presented and analysed.

Ideal strength of copper based on simulation of tensile test along [001] direction is performed using ab-initio full-potential linear augmented plane waves (FLAPW) method. Both the local density approximation (LDA) and generalized gradient approximation (GGA) were used to evaluate exchange-correlation contribution to the total energy. Equilibrium lattice parameter and Young modulus are computed to asses reliability of our results by comparing them with experiment. Stability conditions for uniaxialy loaded system are presented and analysed.

Ab initio calculations, Theoretical strength, Uniaxial tension, copper.

01.01.2002

0003-0503

Bulletin of the American Physical Society

47

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