Theory and Computer Simulation of Quantum NEMS Energy Storage in Materials

Abstract

The theory of quantum relaxation of the nanoelectromechanical system (NEMS) energy storage in materials is taken under consideration. By using the method of quantum NEMS kinetics (NK) the relaxation NEMS energy storage in the form of limited planes (100) Fe 172 cube in fcc iron crystal was studied. For comparison, the calculation a similar structure atomic cluster Fe 172 was carried out by the molecular dynamics method (MD) for temperature T = 293 K. Analysis of computer-related experiments have shown that the relaxation of the NEMS energy storage Fe 172 and the MD atomic cluster Fe 172 from an initial nonequilibrium state has significant differences both in the kinetics, and in a variety of structural transformations. It is shown that the iron MD cluster relaxation is insignificant and its final total binding energy per atom is 2 eV/at lower than the crystal one. The NK-method revealed that after relaxation there is a significant change in the shape and the pair radial distribution function of nuclei the NEMS energy storage. It significantly increases the binding energy up to 3.34 eV/at, which is only about 1 eV/at less than the binding energy of the crystalline iron. It is shown an opportunity to undergo a process of self-organization the NEMS energy storage through several intermediate metastable states. It is manifested that fluctuation rebuild the cube into a cuboid with a strong bending of the cube surfaces occurs at 20 ps of relaxation, and there is the second transformation being with trapezoid change of faces at 40 ps of relaxation process. This effect cardinally differentiates NK relaxation of the NEMS energy storage cube Fe 172 from MD relaxation of the atomic cluster Fe 172 in the crystalline iron.