Abstract
Potential energy surface (PES) of pure Au and AuAu′ (Au′ represents atoms which radius is 10% larger than normal size Au, the number ratio of Au:Au′= 3:1) during glass transition have been studied by a series of molecular dynamics (MD) simulations with embedded atom method (EAM) potentials. We investigate the effect of atomic size mismatch on PES noting that the PES of Au changes obviously while atomic size mismatch increases. Firstly, we find the inherent structure energy difference between high and low temperature become larger. Secondly, the distribution of inherent energy becomes broaden and the PES becomes crude at each temperature. Thirdly, the number of negative Hessian eigenvalue reduced implying weak atom re-arrangement ability. At last, the activation energy increases more quickly with the decreased temperatures at supercooled liquid region. All changes of PES by atomic size mismatch make for the better glass forming ability.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
