ChemInform Abstract: Phase Equilibria in the Pr2O3‐VO System.

Bogatov, Yu. E.; Okot, A. O.; Molodkin, A. K.; Safronenko, M. G.

doi:10.1002/chin.199705014

Cited by 2 publications

(3 citation statements)

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“…Our calculated internal coordinates are z La =0.2468 and z O1 =0.6458, in good agreement with the experimental values of 0.2467 and 0.6470, respectively. 20 above the band edge, while in the TB-mBJ calculation the conduction bands come from the La 4f states. Obtaining a correct band gap in this compound depends on a correct placement of the La 4f resonance.…”

Section: Semiconductors and Non-magnetic Insulatorsmentioning

confidence: 99%

Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional

Singh

2010

Phys. Rev. B

324

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We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and insulating systems, relative to calculations with standard generalized gradient approximations, although this is not always by the same mechanism as other approaches such as the quasiparticle GW method. In ZnO the valence bands are narrowed and the band gap is increased to a value in much better agreement with experiment. The Zn d states do not move to higher binding energy as they do in LDA+U calculations. The functional is effective for systems with hydride anions, where correcting self-interaction errors in the 1s state is important. Similarly, it correctly opens semiconducting gaps in the alkaline earth hexaborides. It correctly stabilizes an antiferromagnetic insulating ground state for the undoped cuprate parent CaCuO2, but seriously degrades the agreement with experiment for ferromagnetic Gd relative to the standard local spin density approximation and generalized gradient approximations. This is due to positioning of the minority spin 4f states at too low an energy. Conversly, the position of the La 4f conduction bands of La2O3 is in reasonable accord with experiment as it is with standard functionals. The functional narrows the Fe d bands of the parent compound LaFeAsO of the iron high temperature superconductors, while maintaining the high Fe spectral weight near the Fermi energy.PACS numbers:

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Section: Semiconductors and Non-magnetic Insulatorsmentioning

confidence: 99%

Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional

Singh

2010

Phys. Rev. B

324

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“…Despite sharing similar thermodynamic characteristics 10) and empirical formula, La 2 O 3 and Yb 2 O 3 are crystallographically distinct; La 2 O 3 has a type-A (hexagonal) structure 11) whereas Yb 2 O 3 has a type-C (cubic) structure. 12) In the evaluation of graphite precipitation behavior, it is important to understand how such differences in crystal structure will affect the heterogeneous nucleation of graphite.…”

Section: Heterogeneous Nucleation Of Graphite On Rare Earth Compoundsmentioning

confidence: 99%

“…It is known that La 2 O 3 reacts actively with moisture to form La(OH) 3 15) even at room temperature. Due to the difference in densities (La 2 O 3 -6.54 g/cm 3 and La(OH) 3 -4.44 g/cm 3 ), 11,16) hydroxylation of La 2 O 3 result in a 47.3% increase in total volume, causing the sintered substrates to expand and disintegrate over time. Consequently, overall observation and characterization of the alloy/substrate interface were viable without significantly damaging the interface.…”

Section: Contact-melting Experimentsmentioning

confidence: 99%

Heterogeneous Nucleation of Graphite on Rare Earth Compounds during Solidification of Cast Iron

Sasaki

Kimura

et al. 2018

ISIJ International

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To investigate the heterogeneous nucleation of graphite on rare earth non-metallic inclusions during the solidification of cast iron, Fe-4.1mass%C-2.5mass%Si and S-added Fe-4.1mass%C-2.5mass%Si-0.01mass%S alloys are contact-melted and solidified on RE 2 O 3 (RE; La, Yb) substrates. Regarding the Fe-4.1mass%C-2.5mass%Si alloy, XRD analysis and SEM observation results show that graphite, with an overall orientation in the [0001] direction, precipitates at the alloy/substrate interface. In addition, formation of nodular graphite with rare earth sulfides as the heterogeneous nuclei is observed in the bulk alloy. In the 0.01%S-added specimens, precipitation of graphite at the alloy/substrate interface is observed to be significantly weakened compared to reference specimens. Such precipitation behavior is considered to be due to the increased formation of nodular graphite in the bulk as a result of S addition. Based on these results, the precipitation behavior of graphite on rare earth compounds is discussed.

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ChemInform Abstract: Phase Equilibria in the Pr2O3‐VO System.

Cited by 2 publications

References 0 publications

Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional

Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional

Heterogeneous Nucleation of Graphite on Rare Earth Compounds during Solidification of Cast Iron

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