Dependence of nanocrystal heat capacity on its size and shape under different P-T conditions

We have studied the changes in specific (per atom) heat capacity (isochoric C-v and isobaric C-p) when going from macro- to nanocrystal of cubic or rod-shape at different pressures (P) and temperatures (T). The calculations were made within the analytical method of the RP-model for the fcc gold. When calculating the heat capacity, other properties, related to it, were studied: Debye temperature (Theta), the first (gamma) and second (q) Gruneisen parameters, the elastic modulus (B-T), and the thermal expansion coefficient (alpha(p)). The pressure derivatives of these functions were also studied: Theta '(P), B '(P), alpha(p)'(P), Cv '(P), and Cp '(P). It was shown that with an isomorphic-isothermalisobaric decrease in the nanocrystal size, the Theta, q, B-T functions decrease. In doing so, the next functions increase: Theta '(P), gamma, alpha(p), |alpha(p)'(P)|, C-i(P), |C-i '(P)|. It was shown that the function B '(P) can change its size dependence when the P-T conditions change. When the nanocrystal shape deviates from the energy-optimal shape, the size changes of the baric dependences increase.