相关论文: Effective structural unit analysis in hexagonal cl…
In this article we show that the reconstructions of semiconductor surfaces can be determined using a genetic procedure. Coupled with highly optimized interatomic potentials, the present approach represents an efficient tool for finding and…
The microstructural and compositional evolution of intergranular carbides and borides prior to and after creep deformation at 850 $^\circ$C in a polycrystalline nickel-based superalloy was studied. Primary MC carbides, enveloped within…
Understanding the nature of the interface between a biomaterial implant and the biological fluid is an essential step towards creating improved implant materials. This study examined a diamond-like carbon coating biomaterial, the surface…
During past years, a number of reports have been published on synthesis of tetragonal allotrope of boron, t-B52 phase. However, no unambiguous characterization of the crystal structure has been performed to the present time, while…
The crystal structure determines many of the physical properties of oxide perovskites (ABO$_3$) and only a tiny modification of the lattice structure causes major changes in the functional properties through the interplay among spin,…
The ability to characterise the three-dimensional microstructure of multiphase materials is essential for understanding the interaction between phases and associated materials properties. Here, laboratory-based diffraction-contrast…
Obtaining reliable estimates of the statistical properties of complex macromolecules by computer simulation is a task that requires high computational effort as well as the development of highly efficient simulation algorithms. We present…
The dynamical mechanisms underlying the grain evolution and growth are of fundamental importance in controlling the structural properties of large-scale polycrystalline materials, but the effects of lattice ordering and distinct atomic…
Development of new functional ceramics is important for several applications, including electrochemical batteries and fuel cells. Computational prescreening and selection of such materials can help discover novel materials but is…
Integrated Computational Materials Engineering (ICME) aims to accelerate optimal design of complex material systems by integrating material science and design automation. For tractable ICME, it is required that (1) a structural feature…
The orientational and translational order of a thermotropic ferroelectric liquid crystal (2MBOCBC) imbibed in self-organized, parallel, cylindrical pores with radii of 10, 15, or 20 nm in anodic aluminium oxide monoliths (AAO) are explored…
We present a hybrid method for reconstructing the primordial density from late-time halos and galaxies. Our approach involves two steps: (1) apply standard Baryon Acoustic Oscillation (BAO) reconstruction to recover the large-scale features…
Understanding the spatial arrangements of atom-centered coordination octahedra is crucial for relating structures to properties for many materials families. Traditional case-by-case inspection becomes a prohibitive task for discovering…
An ab initio study of the electronic structures of solid metallotetrabenzoporphyrins (MTBPs) utilized in organic transistors and photovoltaics is presented. Bandstructures, densities of states, and orbitals are calculated for H2, Cu, Ni,…
The structure of the pseudo-binary mercury chalcogenide alloy HgSe0.7S0.3 has been studied by means of X-ray and neutron powder diffraction at pressures up to 8.5 GPa. A phase transition from the cubic zinc blende structure to the hexagonal…
A complete calculation of the ${\cal O}(\alpha_s^4)$ perturbative QCD corrections to the hadronic decay width of the $Z$-boson has recently been performed by Baikov et al.[1]. In their analysis, Baikov et al. relied on the conventional…
The decomposition process mechanisms have been investigated in a Fe50Au25Pd25 (at.%) alloy processed by severe plastic deformation. Phases were characterized by X-ray diffraction and microstructures were observed using transmission electron…
Convolutional precoding in polarization-adjusted convolutional (PAC) codes is a recently introduced variant of polar codes. It has demonstrated an effective reduction in the number of minimum weight codewords (a.k.a error coefficient) of…
A detailed study of $\alpha$-clusters decay is exhibited by incorporating crucial microscopic nuclear structure information into the estimations of half-life and preformation factor. For the first time, using the k-cross validation…
Determining protein structures at an atomic level remains a significant challenge in structural biology. We introduce $\texttt{RecCrysFormer}$, a hybrid model that exploits the strengths of transformers with the aim of integrating…