An inverse adhesion problem for extracting interfacial pair potentials for the Al(0 0 1)/3C–SiC(0 0 1) interface

Abstract

An inverse adhesion problem is to obtain the interfacial potentials that are important in atomistic simulation for an interface system from ab initio adhesive energy curves. In this work, a Chen-Möbius inversion method is introduced to deal with the Al/SiC(0 0 1) interface, with both the Si-terminated and Cterminated cases under consideration. Two metastable interface structures with special atomic configurations are investigated. We express the ab initio adhesive energy as sum of pair potentials across the interface, and then use the Chen-Möbius inversion method to get an analytical formula in which the potentials are expressed in terms of adhesive energies. This formula provides a self-consistent inversion procedure for the target system, and a series of checks show the obtained potentials are of certain transferability.

Multi-scale modeling of thermal conductivity of SiC-reinforced aluminum metal matrix composite

“…To validate the accuracy of the ab initio calculation, the interatomic potentials of Al-Si and Al-C pairs were calculated in order to compare with the ab initio calculation results of Al-SiC (100) interface in literature. 32 As can be seen from the comparison in Figure 1, the calculated interatomic potential results agree very well with the data obtained in the literature.…”

“…To calculate the interatomic potentials, the first step is to get the adhesive energies of the established system as the source data. Then, an analytical formula can be derived by using the inversion method, 32 which expresses the interatomic potential in terms of adhesive energies. It is assumed that the adhesive energy is equal to the sum of interactions across the interface, which is a first-order but practical approximation for the metal/ semiconductor interface.…”

“…More details about potential derivation could be referred to the work done in the literature. 32,33 Based on the interatomic potential derivation, ab initio calculation of adhesive energy of the interface structure was carried out using a CASTEP program based on the Al/SiC interface structure. A CASTEP program with generalized gradient approximation was used to calculate the adhesive energy of the interface structure, where a plane-wave cutoff energy of 400 eV was used with a K-point mesh of 7 Â 7 Â 3.…”

Multiscale Genome Modeling for Predicting the Thermal Conductivity of Silicon Carbide Ceramics

“…The interatomic potentials can be determined by building a periodic interface structure in ab initio calculations . The adhesive energy E ad for the interface structure can be calculated from where E total , E upper , E lower represent the total energy, the energy of upper and lower layers of interface structure, respectively.…”

“…The interatomic potentials can be determined by building a periodic interface structure in ab initio calculations. 34,37 The adhesive energy E ad for the interface structure can be calculated from…”