Search results for "BST"
showing 10 items of 10311 documents
The transition state and cognate concepts
2019
Abstract This review aims firstly to clarify the meanings of key terms and concepts associated with the idea of the transition state, as developed by theoreticians and applied by experimentalist, and secondly to provide an update to the meaning and significance of the transition state in an era when computational simulation, in which complexity is being increasingly incorporated, is commonly employed as a means by which to bridge the realms of theory and experiment. The relationship between the transition state and the potential-energy surface for an elementary reaction is explored, with discussion of the following terms: saddle point, minimum-energy reaction path, reaction coordinate, acti…
Statistics-preserving bijections between classical and cyclic permutations
2012
Recently, Elizalde (2011) [2] has presented a bijection between the set C"n"+"1 of cyclic permutations on {1,2,...,n+1} and the set of permutations on {1,2,...,n} that preserves the descent set of the first n entries and the set of weak excedances. In this paper, we construct a bijection from C"n"+"1 to S"n that preserves the weak excedance set and that transfers quasi-fixed points into fixed points and left-to-right maxima into themselves. This induces a bijection from the set D"n of derangements to the set C"n"+"1^q of cycles without quasi-fixed points that preserves the weak excedance set. Moreover, we exhibit a kind of discrete continuity between C"n"+"1 and S"n that preserves at each s…
Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations
2016
We have performed density functional theory calculations using the HSE06 hybrid functional to investigate the energetics, atomic, and electronic structure of intrinsic defects as well as Na and K impurities in the kesterite structure of the Cu2ZnSnSe4 (CZTSe) solar cell material. We found that both Na and K atoms prefer to be incorporated into this material as substitutional defects in the Cu sublattice. At this site highly stable (Na–Na), (K–K), and (Na–K) dumbbells can form. While Na interstitial defects are stable in CZTSe, the formation of K interstitial defects is unlikely. In general, the calculated formation energies for Na-related defects are always lower compared to their K-related…
Dynamic Consensus: Increasing Blockchain Adaptability to Enterprise Applications
2020
Decentralization powered by blockchain is validated for its capability to build trust like no other computational system before. The evolution of blockchain models has opened new use-cases that are becoming operational in many industry fields such as: energy, healthcare, banking, cross-border trade, aerospace, supply chain, and others. The core component of a decentralized architecture is the consensus algorithm - the set of rules that ensures an automated and fair agreement between the actors in the same network. Classic consensus algorithms are tailored to solve specific problems, but in an open ecosystem, each business case is unique and needs a certain level of customization. This paper…
Amorphous ultra-wide bandgap ZnOx thin films deposited at cryogenic temperatures
2020
Crystalline wurtzite zinc oxide (w-ZnO) can be used as a wide band gap semiconductor for light emitting devices and for transparent or high temperature electronics. The use of amorphous zinc oxide (a-ZnO) can be an advantage in these applications. In this paper we report on X-ray amorphous a-ZnOx thin films (~500 nm) deposited at cryogenic temperatures by reactive magnetron sputtering. The substrates were cooled by a nitrogen flow through the copper substrate holder during the deposition. The films were characterized by X-ray diffraction (XRD), Raman, infrared, UV-Vis-NIR spectroscopies, and ellipsometry. The a-ZnOx films on glass and Ti substrates were obtained at the substrate holder temp…
Thermal- and photo-induced spin crossover in the 1D coordination polymer [Fe(4-tBupy)3][Au(CN)2]2 (4-tBupy = 4-tert-butylpyridine)
2021
Reaction of the unidentate pyridine ligand containing a bulky t-butyl substituent with Fe2+ and [Au(CN)2]− affords a new type of spin crossover (SCO) coordination polymer in the 1D compound [Fe(4-tBupy)3][Au(CN)2]2⋅0.5H2O (1), which is formed by chains of Fe(II) complexes linked through bridging [Au(CN)2]− with three terminal 4-tBupy and one monodentate [Au(CN)2]− ligands completing the octahedral coordination around Fe(II). Longer reaction times led to the minor products [Fe(4-tBupy)2][Au(CN)2]2 (2), which presents a 2D structure more similar to that found in the other SCO compounds based on [Au(CN)2]−, and the 1D compound [Fe(4-tBupy)2(MeOH)][Au(CN)2]2 (3), in which one of the three termi…
Formation of dislocations and hardening of LiF under high-dose irradiation with 5–21 MeV 12C ions
2017
R. Zabels, I. Manika, J. Maniks, and R.Grants acknowledge the national project IMIS2, and A. Dauletbekova, M. Baizhumanov, and M. Zdorovets the Ministry of Education and Science of the Republic of Kazakhstan for the financial support.
Enabling partially reconfigurable IP cores parameterisation and integration using MARTE and IP-XACT
2012
International audience; This paper presents a framework which facilitates the parameterization and integration of IP cores into partially reconfigurable SoC platforms, departing from a high-level of abstraction. The approach is based in a Model-Driven Engineering (MDE) methodology, which exploits two widely used standards for Systems-on-Chip specification, MARTE and IP-XACT. The presented work deals with the deployment level of the MDE approach, in which the abstract components of the platform are first linked to the lower level IP-XACT counterparts. At this phase, information for parameterization and integration is readily available, and a synthesizable model can be obtained from the gener…
Atomic Layer Deposition and Properties of Lanthanum Oxide and Lanthanum-Aluminum Oxide Films
2006
Atomic layer deposition (ALD) of lanthanum oxide on glass and silicon substrates was examined using lanthanum silylamide, La[N(SiMe 3 ) 2 ] 3 , and water as precursors in the substrate temperature range of 150-250 °C. The effect of pulse times and precursor evaporation temperature on the growth rate and refractive index was investigated. The films remained amorphous regardless of the deposition conditions. The resulting La 2 O 3 films contained noticeable amounts of hydrogen and silicon and were chemically unstable while stored in ambient air. Lanthanum aluminum oxide films were achieved with stoichiometry close to that of LaAlO 3 at 225°C from La[N(SiMe 3 ) 2 ] 3 , Al(CH 3 ) 3 , and H 2 O.…
Cold gas dynamic spray additive manufacturing today: Deposit possibilities, technological solutions and viable applications
2017
This paper reports the current potentials of cold gas dynamic spraying (CGDS). CGDS has been significantly developed to produce several functional solutions categorized as follows: deposits with a single powder nature, composites-based deposits, nanotechnological deposits and hybrid coating/substrate assemblies. CGDS process has improved in proficiency and is still gaining attention from scientists and industry. Covering a wide range of materials, both standard and advanced, this additive manufacturing process offers substantial applications for surface functionalization, structural or dimensional restoration, bulk production providing specific material properties, and art/decoration. Progr…