A Cluster-Based Computational Thermodynamics Framework with Intrinsic Chemical Short-Range Order: Part I. Configurational Contribution

Exploiting chemical short-range order (SRO) is a promising new avenue for manipulating the properties of alloys. However, existing modeling frameworks are not sufficient to understand and predict SRO in multicomponent (>3) alloys. In this work, we developed a hybrid computational thermodynamics framework by marrying unique advantages from CVM (Cluster Variation Method) and CALPHAD (CALculation of PHAse Diagram) method through incorporating chemical SRO into CALPHAD with a novel cluster-based solution model. The key is to use the Fowler-Yang-Li transform to decompose the cumbersome cluster chemical potentials in CVM into fewer site chemical potentials of the basis cluster, thereby considerably reducing the number of variables that must be minimized for multicomponent systems. The new framework puts more physics, primarily intrinsic SRO, into CALPHAD, while maintaining its practicality and efficiency. It leverages statistical mechanics to yield a more physical description of configurational entropy and opens the door to cluster-based CALPHAD database development. The application of this newly proposed model in the prototype FCC AB system demonstrated that this model can correctly capture the essential features of the phase diagram and thermodynamic properties. The hybrid CVM-CALPHAD framework represents a new methodology for thermodynamic modeling that enables atomic-scale order to be exploited as a dimension for materials design, which potentially leads to novel complex concentrated alloys. It achieves a balance between the accuracy and computational cost for modeling multicomponent alloys with the intrinsic SRO in the context of CALPHAD

Design of ultra-high temperature ceramics for oxidation resistance

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2-Methyl­sulfanyl-4-(3-pyrid­yl)pyrimidine

In the title compound, C10H9N3S, the dihedral angle between the aromatic rings is 8.09 (14)°. In the crystal, a C—H⋯N interaction links the molecules, forming chains

High Entropy Rare Earth Oxide (HERO) Environmental Barrier Coatings for Refractory Metal Alloys

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2-Methyl-4-nitro­phenol

The mol­ecule of the title compound, C7H7NO3, is nearly planar [maximum deviation 0.112 (3) Å for one of the notro O atoms]. In the crystal structure, inter­molecular O—H⋯O and C—H⋯O inter­actions link the mol­ecules into a three-dimensional network

PandA(Box) flies on Bluesky: maintainable and user-friendly fly scans with Mamba at HEPS

At the High Energy Photon Source (HEPS), the upper-level control system for PandABox has been ported to Bluesky, enabling the combination of both components' flexibility in fly-scan applications. In less than 600 lines of easily customisable and extensible backend code, provided are full control of PandABox's TCP server in native ophyd, automated configuration (also including wiring) of "PandA blocks" for constant-speed mapping experiments of various dimensions, as well as generation of scans deliberately fragmented to deal with hardware limits in numbers of exposure frames or sequencer table entries. Based on this backend, a user-friendly Mamba frontend is developed for X-ray fluorescence (XRF) mapping experiments, which provides fully online visual feedback.Comment: 11 pages, 10 figures, submitted to Appl. Sc

Adsorption-controlled growth of La-doped BaSnO3 by molecular-beam epitaxy

Epitaxial La doped BaSnO3 films were grown in an adsorption controlled regime by molecular beam epitaxy, where the excess volatile SnOx desorbs from the film surface. A film grown on a (001) DyScO3 substrate exhibited a mobility of 183 cm^2 V^-1 s^-1 at room temperature and 400 cm^2 V^-1 s^-1 at 10 K, despite the high concentration (1.2x10^11 cm^-2) of threading dislocations present. In comparison to other reports, we observe a much lower concentration of (BaO)2 Ruddlesden Popper crystallographic shear faults. This suggests that in addition to threading dislocations that other defects possibly (BaO)2 crystallographic shear defects or point defects significantly reduce the electron mobility

2-Fluoro-N′-(2-hy­droxy­benzyl­idene)benzohydrazide

In the title compound, C14H11FN2O2, an intra­molecular O—H⋯N hydrogen bond influences the mol­ecular conformation; the two benzene rings form a dihedral angle of 18.4 (3)°. The F atom is disordered over two positions in a 0.717 (5):0.283 (5) ratio. In the crystal, inter­molecular N—H⋯O hydrogen bonds link the mol­ecules into chains extending along the c axis