Hook's law scaled broken-bond model for surface energy: From metals to ceramics

Abstract

Innovative surfaces via lattice engineering are crucial challenges and critical to enhance the mechanical and functional properties of advanced materials. Here, a universal linear scaling rule in terms of key property parameters (KPPs) is proposed to estimate the modifications of local lattice strain (LLS) caused by the surface, in which the bulk modulus (B), the B/G ratio, and the bond energy are utilized to describe the KPPs of the BCC and FCC, the isotropic HCP, and the polarized A2B2O7-type Pyrochlore, individually. The modified broken-bond model by the Hook's law is addressed to predict the elastic-energy-corrected surface energy efficiently and precisely, which is capable to deal with the complex of geometry, chemistry, charge states of clean surface and are verified and validated in 28 metals and ceramics. While the LLS of metals is caused by the improved bond length, the ceramics one is yielded by the reduced one of polarized surface.