Stability and electronic structure of Al/Al4SiC4 interface analyzed by first-principles
Aiming at the Al/Al4SiC4 interface formed in SiC/Al matrix composites prepared by selective laser melting,12 models of Al/Al4SiC4 interface structure were established using first-principles calculation method,and the adhesion work and electronic properties of the Al/Al4SiC4 interface structure were studied.The results show that after geometric optimization,the wettability of the C(Al)terminal and Al terminal interface is better.Among them,the adhesion work of the Al terminal center interface is 7.32 J/m2,and the interface spacing is 0.227 nm,indicating that this structure has strong interface characteristics.This means that the Al/Al4SiC4 interface tends to form an Al terminal center interface structure.In the center-sited and the hollow-sited interface structure of the Al terminal,the bonding modes on both sides of the interface are mainly metallic bonds and ionic bonds.However,in the center-sited and the hollow-sited interface structure of C(Al)terminal,the bonding modes on both sides of the interface are mainly covalent bonds and ionic bonds.
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