Related papers: Grain Boundary Space Charge Engineering of Solid O…
Polycrystalline solids can exhibit material properties that differ significantly from those of equivalent single-crystal samples, in part, because of a spontaneous redistribution of mobile point defects into so-called space-charge regions…
Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing…
Charge transport across the interfaces in complex oxides attracts a lot of attention because it allows creating novel functionalities useful for device applications. In particular, it has been observed that movable domain walls in epitaxial…
Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in…
The properties of polycrystalline materials are often dominated by the size of their grains and by the atomic structure of their grain boundaries. These effects should be especially pronounced in 2D materials, where even a line defect can…
Grain boundaries (GBs) often control the processing and properties of polycrystalline materials. Here, a potentially transformative research is represented by constructing GB property diagrams as functions of temperature and bulk…
Grain boundary (GB) segregation is a powerful approach for optimizing the thermal and mechanical properties of metal alloys. In this study, we report significant GB interstitial segregation in a representative substitutional binary alloy…
We have systematically investigated the grain boundary (GB) angle dependence of transport properties for NdFeAs(O,F) fabricated on [001]-tilt symmetric MgO bicrystal substrates. In our previous study, NdFeAs(O,F) bicrystal films showed a…
Grain boundaries (GBs) strongly influence thermal transport in crystalline solids by disrupting lattice periodicity and scattering phonons. Due to the atomic-level disorder and structural complexity, a fundamental understanding of how…
Argyrodite solid electrolytes, such as Li$_6$PS$_5$Cl, exhibit some of the highest known superionic conductivities. Yet, the mechanistic understanding of Li$^+$ transport in realistic argyrodite microstructures -- where atomic-scale…
Phase transformations in metallic grain boundaries (GBs) present significant fundamental interest in the context of thermodynamics of low-dimensional physical systems. We report on atomistic computer simulations of the Cu-Ag system that…
We present the results of first-principles calculations of selected structural and thermodynamic properties of a set of grain boundaries (GBs) in zirconium, spanning a range of misorientation angles and boundary planes. We performed…
Grain boundary (GB) migration is a pivotal process that significantly impacts the development of microstructures, thereby influencing the practical performance of polycrystalline materials. Recent advances in 3D experimental techniques have…
This paper studies how solute segregation and its relationship to grain boundary energy in binary alloys is captured in the phase field crystal (PFC) formalism, a continuum method that incorporates atomic scale elasto-plastic effects on…
Polar discontinuities and structural changes at oxide interfaces can give rise to a large variety of electronic and ionic phenomena. Related effects have been intensively studied in epitaxial systems, including ferroelectric domain walls…
Grain boundary (GB) migration accompanied by Cr depletion is widely observed in Alloy 690 and is closely linked to intergranular degradation and stress corrosion cracking. However, the fundamental driving force for GB migration and its link…
Grain boundary segregations were investigated by Atom Probe Tomography in an Al-Mg alloy, a carbon steel and Armco\trademark Fe processed by severe plastic deformation (SPD). In the non-deformed state, the GBs of the aluminium alloy are Mg…
The grain boundary (GB) energy has a profound influence on the grain growth and properties of polycrystalline metals. Here, we show that the energy of a GB, normalized by the bulk cohesive energy, can be described purely by four geometric…
Grain boundaries control a wide variety of bulk properties in polycrystalline materials, so simulation methods like density functional theory are routinely used to study their structure-property relationships. A standard practice for such…
The electrochemical gating technique is a powerful tool to tune the \textit{surface} electronic conduction properties of various materials by means of pure charge doping, but its efficiency is thought to be hampered in materials with a good…