Investigation of Thermodynamic Properties of Zirconia Thin Films by Statistical Moment Method

Abstract

The moment method in statistical (SMM) dynamics is used to study the thermodynamic quantities of ZrO 2 thin films taking into account the anharmonicity effects of the lattice vibrations. The average lattice constant, thermal expansion coefficient and specific heats at the constant volume of ZrO 2 thin films are calculated as a function of temperature, pressure and thickness of thin film. SMM calculations are performed using the Buckingham potential for the ZrO 2 thin films. In the present study, the influence of temperature, pressure and the size on the thermodynamic quantities of ZrO 2 thin film have been studied using three different interatomic potentials. We discuss temperature and thickness dependences of some thermodynamic quantities of ZrO 2 thin films and we compare our calculated results with those of the experimental results.

Atomistic Simulation of Physical Vapor Deposition of Optical Thin Films

“…In [196], the atomistic moment method in statistical (SMM) [197] dynamics was applied to investigate the thermodynamic properties of ZrO 2 thin films. It was revealed that the thermal expansion coefficient decreases with an increase in pressure and grows with an increase in the temperature and thickness.…”

Archives of Metallurgy and Materials

“…is the Planck constant, ω is the vibration frequency of atom at lattice point node, k, γ 1 , γ 2 are parameters of the metal [38,39]. The cohesive energy u 0 the parameters k, γ 1 , γ 2 and γ for cubic metals in the approximation of two coordination spheres have the forms as in [38,39] The state equations for cubic metals are determined by [38,39,47]…”

“…This is the nearest neighbor distance between two atoms r 01 (P,0) at pressure P and temperature 0K. From that, we can determine the displacement of atom from the equilibrium position y(P,T) and the nearest neighbor distance between two atoms r 1 (P,T) at pressure P and temperature T [38,39]      …”

“…The absolute stability limiting temperature for crystalline state T s is determined by [38][39][40][41][42][43][44][45]  …”

“…is the gruneisen parameter of the metal. The melting temperature T m of the metal is determined by [38][39][40][41][42][43][44][45]    …”