Data-driven prediction of grain boundary segregation and disordering in high-entropy alloys in a 5D space.

Grain boundaries (GBs) can critically influence the microstructural evolution and various material properties. However, a fundamental understanding of GBs in high-entropy alloys (HEAs) is lacking because of the complex couplings of the segregations of multiple elements and interfacial disordering, which can generate new phenomena and challenge the classical theories. Here, by combining large-scale atomistic simulations and machine learning models, we demonstrate the feasibility of predicting the GB properties as functions of four independent compositional degrees of freedom and temperature in a 5D space, thereby enabling the construction of GB diagrams for quinary HEAs.

Disconnection-Mediated Transition in Segregation Structures at Twin Boundaries.

Twin boundaries play an important role in the thermodynamics, stability, and mechanical properties of nanocrystalline metals. Understanding their structure and chemistry at the atomic scale is key to guide strategies for fabricating nanocrystalline materials with improved properties. We report an unusual segregation phenomenon at gold-doped platinum twin boundaries, which is arbitrated by the presence of disconnections, a type of interfacial line defect.

Discovery of electrochemically induced grain boundary transitions.

Electric fields and currents, which are used in innovative materials processing and electrochemical energy conversion, can often alter microstructures in unexpected ways. However, little is known about the underlying mechanisms. Using ZnO-BiO as a model system, this study uncovers how an applied electric current can change the microstructural evolution through an electrochemically induced grain boundary transition.

Interfacial superstructures and chemical bonding transitions at metal-ceramic interfaces.

Metal-ceramic interfaces are scientifically interesting and technologically important. However, the transition of chemical bonding character from a metal to a nonoxide ceramic is not well understood. The effects of solute segregation and interfacial structural transitions are even more elusive.

Ab initio predictions of graphite-like phase with anomalous grain boundaries and flexoelectricity from collapsed carbon nanotubes.

Although large-radius carbon nanotubes (CNTs) are now available in macroscopic quantities, little is known about their condensed phase. Large-scale density functional theory calculations predict a low energy phase in which the same-diameter "dog-bone" collapsed CNTs form a graphite-like phase with complex, anomalous grain boundaries (GBs). The excess GB volume does not prevent the strong van der Waals coupling of the flattened CNT sides into AB stacking.

Tuning interfacial thermal conductance of graphene embedded in soft materials by vacancy defects.

Nanocomposites based on graphene dispersed in matrices of soft materials are promising thermal management materials. Their effective thermal conductivity depends on both the thermal conductivity of graphene and the conductance of the thermal transport across graphene-matrix interfaces. Here, we report on molecular dynamics simulations of the thermal transport across the interfaces between defected graphene and soft materials in two different modes: in the "across" mode, heat enters graphene from one side of its basal plane and leaves through the other side; in the "non-across" mode, heat enters or leaves graphene simultaneously from both sides of its basal plane.