相关论文: Grain boundary characteristics of Fe-based superco…
We report new ground-state structures and phase transitions in $\Sigma$5[001] tilt grain boundaries (GBs) in body-centered cubic (BCC) refractory metals Nb, Ta, Mo, and W. $\Sigma$5 tilt GBs have been extensively investigated over the past…
Various machine learning models have been used to predict the properties of polycrystalline materials, but none of them directly consider the physical interactions among neighboring grains despite such microscopic interactions critically…
The ability to use external magnetic fields to influence the microstructure in polycrystalline materials has potential applications in microstructural engineering. To explore this potential and to understand the complex interactions between…
Recent experiments on high-temperature superconductors show paramagnetic behavior localized at grain boundaries (GB). This paramagnetism can be attributed to the presence unconventional d-wave induced $\pi$-junctions. By modeling the GB as…
Quantification of microstructures is crucial for understanding processing-structure and structure-property relationships in polycrystalline materials. Delineating grain boundaries in bright-field transmission electron micrographs, however,…
We use atomistic simulations to investigate grain boundary (GB) phase transitions in el- emental body-centered cubic (bcc) metal tungsten. Motivated by recent modeling study of grain boundary phase transitions in [100] symmetric tilt…
Controlling the electronic properties via bandstructure engineering is at the heart of modern semiconductor devices. Here, we extend this concept to semimetals where, utilizing LuSb as a model system, we show that quantum confinement lifts…
Understanding hydrogen-grain boundary (GB) interactions is critical to the analysis of hydrogen embrittlement in metals. This work presents a mesoscale fully kinetic model to investigate the effect of GB misorientation on hydrogen diffusion…
The interface properties of high-temperature cuprate superconductors have been of interest for many years, and play an essential role in Josephson junctions, superconducting cables, and microwave electronics. In particular, the maximum…
As most materials available in macroscopic quantities, graphene appears in a polycrystalline form and thus contains grain boundaries. In the present work, the effect of uniaxial strain on the electronic transport properties through graphene…
Over the past ten years, flat band (FB) or geometric superconductivity has become a major issue in condensed matter physics due to the significant technological benefits it could offer. Observations of this unconventional form of…
Grain boundaries have extensive influence on the performance of crystal materials. However, the atomic-scale structure and its relation with local and crystallographic symmetries remain elusive in low-symmetry crystals. Herein, we find that…
Granular $\text{L}1_0$-FePt thin films with small columnar grains are essential for heat-assisted magnetic recording media. While hexagonal boron nitride(h-BN) has proven effective for promoting columnar FePt grains, we explored multilayer…
Doping is the most common strategy employed in the development of new and improved materials. However, predicting the effects of doping on the atomic-scale structure of a material is often difficult or limited to high-end experimental…
Obtaining microscopic structure-property relationships for grain boundaries are challenging because of the complex atomic structures that underlie their behavior. This has led to recent efforts to obtain these relationships with machine…
\begin{abstract} We have studied magnetic properties of water-quenched 5 wt.% (Fe, Ti) particle-doped MgB$_2$ comparing with that of air-cooled one. Generally, grain refinement is achieved by increasing cooling rate, which implies an…
Using density functional tight-binding method, we studied the effect of grain boundaries on the mechanical properties and failure behavior of phosphorene. We found that the large angle tilt boundaries with a higher density of (5|7) defect…
Permanent magnets draw their properties from a complex interplay of chemical composition and phase, each with their associated intrinsic magnetic properties. Gaining an understanding of these interactions is the key to deciphering the…
We report on the growth of NdFeAs(O,F) thin films on [001]-tilt MgO bicrystal substrates with misorientation angle theta_GB=6{\deg}, 12{\deg}, 24{\deg} and 45{\deg}, and their inter- and intra-grain transport properties. X-ray diffraction…
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…