Determination of the thermal stability and isothermal bulk modulus of the ZrO2 polymorphs at room temperature by molecular dynamics with a semi-empirical quantum-chemical model

Size-dependent interface adhesive energy and interface strength of nanostructured systems

“…According to the above equation, the surface energy of the conventional bulk ZrO 2 coatings is γ cb = 15.6 Jm −2 considering the simple cube structure of ZrO 2 crystals with Z s = 8 at (100) face and Z b = 12 as the average and E b = 119 eV per ZrO 2 molecular [16]. The above equation also shows that the surface energy is proportional to the cohesive energy.…”

“…Considering that h = 0.324 nm for ZrO 2 [16], and the grain diameter D is about 40-100 nm for the nano-coatings based on the present preparation technology, the size-dependent surface energy can be simplified as…”

“…(4). For ZrO 2 , h is calculated by the lattice volume [16], V is calculated by the mass and the density [2], S v = S m -R with the melting entropy S m = H / T m [19], T m is the melting point. For metals, S v = S m .…”

Enhanced insulation temperature and the reduced thermal conductivity of nanostructured ceramic coating systems

“…Note that the surface scattering effect is neglected since the nano-layers have the same thickness, of several hundreds of microns, as that of the conventional layers with micron-scale grains. For ZrO 2 crystals, H = 87.5 K J mol À1 [11], T 0 = 2973 K [2], thus S = 29.4 J mol À1 K À1 and b = 3.36, h = 0.4 nm (calculated by the atomic volume [12]) and D 0 = 2.4 nm, l 0 = 18.8 nm (calculated value based on the bulk thermal conductivity, the specific heat, and the phonon velocity related to the elastic modulus and the density [13]). Equation (1) indicates the thermal conductivity k n of the nano-layers will decrease with reducing grain diameter D. When D ?…”

Annealed thin-film zirconia coating adhered on 316L stainless steel as a bio-inert indwelling needle

“…A potential solution is to cover the 316L with a bio-inert material [4]. Zr in its oxidised form ZrO 2 has excellent mechanical strength, thermal stability, chemical inertness, lack of toxicity, and an affinity for groups containing oxygen [9][10][11][12][13]. The thermal expansion coefficient of Zr (12 × 10 −6 -14 × 10 −6 K −1 ) is close to that of stainless steel (17.3 × 10 −6 K −1 ).…”