First-Principles Calculation

Ching, W. Y.

doi:10.1007/978-3-319-93728-1_31

Cited by 6 publications

(1 citation statement)

References 198 publications

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“…The effective use of both VASP and OLCAO packages to investigate the structure and properties for large complex systems has been demonstrated in many materials including complex crystals, high entropy alloys (HEA) [ 26 , 27 , 28 ], biomolecular systems, and inorganic glasses [ 30 ]. However, this is the first time it has been applied to complex Ni-based superalloys.…”

Section: Model Constructionmentioning

confidence: 99%

Ab Initio Simulation of Structure and Properties in Ni-Based Superalloys: Haynes282 and Inconel740

et al. 2023

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The electronic structure, interatomic bonding, and mechanical properties of two supercell models of Ni-based superalloys are calculated using ab initio density functional theory methods. The alloys, Haynes282 and Inconel740, are face-centered cubic lattices with 864 atoms and eleven elements. These multi-component alloys have very complex electronic structure, bonding and partial-charge distributions depending on the composition and strength of the local bonding environment. We employ the novel concept of total bond order density (TBOD) and its partial components (PBOD) to ascertain the internal cohesion that controls the intricate balance between the propensity of metallic bonding between Ni, Cr and Co, and the strong bonds with C and Al. We find Inconel740 has slightly stronger mechanical properties than Haynes282. Both Inconel740 and Haynes282 show ductile natures based on Poisson’s ratio. Poisson’s ratio shows marginal correlation with the TBOD. Comparison with more conventional high entropy alloys with equal components are discussed.

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Section: Model Constructionmentioning

confidence: 99%

Ab Initio Simulation of Structure and Properties in Ni-Based Superalloys: Haynes282 and Inconel740

et al. 2023

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A Highly Optical Anisotropic Hybrid Metal Halide for Modulation and Generation of Polarized Light

Xu,

Wang,

Zhou

et al. 2024

Adv Funct Materials

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Polarized light is critical for a wide range of applications in modern optics. However, its generation and modulation typically require additional optical comments, which hinders device compactness. Herein, an air‐stable Tin(IV)‐based hybrid metal halide, (C10H9N2O)2SnCl6, composed of [C10H9N2O]+ cations and isolated [SnCl6]2− octahedra is reported. Notably, (C10H9N2O)2SnCl6 exhibits a robust birefringence of 0.50@550 nm that is evidently larger than those of commercially used crystals, which enables efficient modulation of polarized light. Moreover, it possesses a broad polarized blue emission in the range of 374–600 nm with a peak at 426 nm. Theoretical and structural studies reveal that the high optical anisotropy for large birefringence and directly polarized emission of (C10H9N2O)2SnCl6 is ascribed to the cooperative effect of distortion of [SnCl6]2− and high π‐conjugation of [C10H9N2O]+ in parallel arrangement. This work may provide new thoughts on designing and realizing the miniaturization of polarization‐resolved optoelectronic devices.

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Ceramic Genomics: Total Bond Order Density

Ching

2021

Encyclopedia of Materials: Technical Ceramics and Glasses

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First-Principles Calculation

Cited by 6 publications

References 198 publications

Ab Initio Simulation of Structure and Properties in Ni-Based Superalloys: Haynes282 and Inconel740

Ab Initio Simulation of Structure and Properties in Ni-Based Superalloys: Haynes282 and Inconel740

A Highly Optical Anisotropic Hybrid Metal Halide for Modulation and Generation of Polarized Light

Ceramic Genomics: Total Bond Order Density

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