相关论文: Effective structural unit analysis in hexagonal cl…
Inverse design can be a useful strategy for discovering interactions that drive particles to spontaneously self-assemble into a desired structure. Here, we extend an inverse design methodology--relative entropy optimization--to determine…
Metallic colloids are frequently used in industry and provide understanding of science at microns to nanometers scales along with their applicability for various technologically important applications. Present investigations deal…
The optimization of properties of perovskite oxides has drawn interest on account of their diverse areas of application. In this work, the hierarchical clustering technique is used to reduce the multi-collinearity among selected features…
The structural properties of mechanical metamaterials are typically studied with two-scale methods based on computational homogenization. Because such materials have a complex microstructure, enriched schemes such as second-order…
Titanium and its alloys undergo temperature-driven martensitic phase transformation leading to the development of complex microstructures at mesoscale. Optimizing the mechanical properties of these materials requires an understanding of the…
Nanoscale multi-phase microstructures observed in multi-principal element alloys (MPEAs) such as $\rm AlMo_{0.5}NbTa_{0.5}TiZr$, $\rm Al_{0.5}NbTa_{0.8}Ti_{1.5}V_{0.2}Zr$, $\rm TiZrNbTa$, $\rm AlCoCrFeNi$ and $\rm…
Macroscopic properties of materials stem from fundamental atomic-scale details, yet for insulators, resolving surface structures remains a challenge. The basal (0001) plane of ${\alpha}$-Al$_{2}$O$_{3}$ was imaged with noncontact atomic…
The recently developed refractory multi-principle element alloy (MPEA), AlMo$_{0.5}$NbTa$_{0.5}$TiZr, shows an interesting microstructure with cuboidal precipitates of a disordered phase (${\beta}$, bcc) coherently embedded in an ordered…
The ultimate motivation of our study is to look for signs of physics beyond the Standard Model (BSM). We investigate whether different jet clustering techniques might be more or less suited to the particular final states of interest. In…
We present a novel approach for finding and evaluating structural models of small metallic nanoparticles. Rather than fitting a single model with many degrees of freedom, the approach algorithmically builds libraries of nanoparticle…
This study presented a novel method to prepare hexagonal iron flakes with hexagonal close-packed structures (hcp) on the copper oxide sublayers. Also, it demonstrated that the size and structure of iron grains are functions of sublayer…
This study addresses microstructure selection mechanisms in rapid solidification, specifically targeting the transition from cellular/dendritic to planar interface morphologies under conditions relevant to additive manufacturing. We use a…
The ionic conductivity at the grain boundaries (GBs) in oxide ceramics is typically several orders of magnitude lower than that within the grain interior. This detrimental GB effect is the main bottleneck for designing high-performance…
This paper unravels micromechanical aspects of metallic materials whose microstructure comprises grains of two or more phases. The local plastic response is determined by (i) the relative misorientation of the slip systems of individual…
The formal link between the linear combination of atomic orbitals approach to density functional theory and two-center Slater-Koster tight-binding models is used to derive an orthogonal $d$-band tight-binding model for iron with only two…
Recently, entropic descriptors based the Monte Carlo hybrid reconstruction of the microstructure of a binary/greyscale pattern has been proposed (Piasecki 2011 Proc. R. Soc. A 467 806). We try to speed up this method applied in this…
Three-dimensional (3D) X-ray diffraction methods were used to analyze the evolution of the load-induced rearrangements of monoclinic twin microstructures within bulk nickel-titanium specimens in 3D and across six orders of magnitude in…
We present a new phase field crystal model for structural transformations in multi-component alloys. The formalism builds upon the two-point correlation kernel developed in Greenwood et al. for describing structural transformations in pure…
Crystal structure prediction (CSP) has emerged as one of the most important approaches for discovering new materials. CSP algorithms based on evolutionary algorithms and particle swarm optimization have discovered a great number of new…
We propose structure models of the unique long-period stacking/order (LPSO) phases formed in the Mg-Zn-RE alloys, based on Z-contrast scanning transmission electron microscopy (STEM) observations and first-principles calculations. The LPSO…