Integrated structural reconstruction of unit structures of the meta-stable grain boundaries in diamond-structured materials presents first-order like phase transition.
Abstract:One of the important issues of studying grain boundaries (GBs) which has recently attracted increasing interests is to investigate the phase behavior of GBs that one GB with determined disorientation and plane orientation (known as macroscopic parameters) can exist as distinct phases and perform phase transition. While such an issue has been investigated in fcc and bcc metals, GB phases in other elemental materials have not been reported. This work by applying molecular dynamics (MD) simulation explored totall… Show more
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