Abstract
Surface property is an important factor that is widely considered in crystal growth and design. It is also found to play a critical role in changing the constitutive law seen in the classical elasticity theory for nanomaterials. Through molecular static simulations, this work presents the calculation of surface properties (surface energy density, surface stress and surface stiffness) of some typical cubic and hexagonal crystals: face-centered-cubic (FCC) pure metals (Cu, Ni, Pd and Ag), body-centered-cubic (BCC) pure metals (Mo and W), diamond Si, zincblende GaAs and GaN, hexagonal-close-packed (HCP) pure metals (Mg, Zr and Ti), and wurzite GaN. Sound agreements of the bulk and surface properties between this work and the literature are found. New results are first reported for the surface stiffness of BCC pure metals, surface stress and surface stiffness of HCP pure metals, Si, GaAs and GaN. Comparative studies of the surface properties are carried out to uncover trends in their behaviors. The results in this work could be helpful to the investigation of material properties and structure performances of crystals.
Highlights
In crystal growth and design, surface property could affect surface morphology [1], surface reconstruction [2], growth rate [3], adatom absorption [4], etc
New results are presented for the surface stiffness of BCC pure metals, surface stress and surface stiffness of HCP pure metals, Si, GaAs and GaN
It should be noted that all the results of surface energy density and surface stress are on the order of several J/m2, but the results of the surface stiffness could reach tens of J/m2
Summary
In crystal growth and design, surface property could affect surface morphology [1], surface reconstruction [2], growth rate [3], adatom absorption [4], etc. Dingreville and Qu [40] presented a semi-analytical method to compute surface properties of some FCC crystals in the Lagrangian frame, which were given analytically in terms of the interatomic potentials, with the relaxed positions of the atoms near the free surface obtained through one single. Since surface properties can be regarded as the coefficients in the Taylor series of surface energy density, with respect to surface strain similar to the relationship between bulk energy density and bulk strain, elastic constants of the bulk stiffness tensor are first obtained for all crystals in this work, to validate the methodology by comparing with available results in literature. The readers could follow the same methodology to obtain the property of other materials according to their own interest and with their own choice of interatomic potentials
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