Properties of bulk liquid Pd and Pt and their free liquid surface studied with first principles techniques

Abstract

We have performed first principles computer simulations in order to study the structural and dynamic properties of bulk liquid Pd and Pt near their melting points. We find good agreement with the available experimental static structure and transport properties, and furthermore we provide more detailed information that is not available from experiments. Additional simulations have also been undertaken so as to study the free liquid surface of both liquid metals. The calculated longitudinal ionic density profile exhibits an oscillatory behavior whose properties have been analyzed. For both metals, the associated intrinsic surface structure factor presents a marked maximum related to surface layering.

An ab initio study of the static, dynamic and electronic properties of some liquid 5d transition metals near melting

“…They obtained good results for the static structure as well as for some transport coefficients such as the diffusion coefficient and the shear viscosity. In addition to those already mentioned for l-Au [3], we finally mention AIMD simulations based on the Kohn-Sham formulation of DFT (KS-DFT) [14] that were performed for l-Ta and undercooled l-Ta by Jakse et al [15,16], where the static structure was studied, and those for l-Pt by del Rio et al [17] that evaluated several transport properties and static and dynamic structural properties, reporting good agreement with experiments. Some of those results for l-Pt are included in this work for completion.…”

“…In the case of l-Ta, the recent XD measurements refer to thermodynamic states different from the present AIMD simulations. Same as the previous graph but for l-Os, l-Ir, l-Pt [17] and l-Au. Symbols: XD data from Waseda's group [1,33].…”

“…The calculated values for 𝑟 min (in Å), coordination numbers CN, 𝑆(𝑞 → 0) and isothermal compressibilities 𝜅 𝑇 (in 10 −11 Pa −1 units) for the liquid 5𝑑 transition metals at the thermodynamic states given in table 1. The results for l-Pt are taken from [17]. The numbers in parenthesis are semiempirical estimates from Marcus [37].…”

“…Figure 2. Same as the previous graph but for l-Os, l-Ir, l-Pt[17] and l-Au. Symbols: XD data from Waseda's group[1,33].…”

“…For comparison we include the values for some common local structures. The data for l-Pt are taken from[17].…”