Feb 22, 2019 · We investigated two important properties related to σO, namely, formation energy (Eform) and migration barrier energy (Emig) for both oxygen vacancy (VO) and oxygen interstitial (O i), in the Ca 3...

Browse many computed properties for this cubic Ca3Fe2 (SiO4)3 compound, including formation energy from the elements, energy of decomposition into the set of most stable materials at this chemical composition, bulk crystalline density, and band gap.

Sep 5, 2014 · In combination with earlier data the present study shows that a spin collapse of in octahedra will be triggered if the Fe–O bond length reaches a critical value of (Fe–O) 1.9 Å. Earlier reported results for the compressibility of the cation coordination polyhedra are substantially revised, with GPa, GPa, and GPa for the high-spin phase.

Feb 1, 1978 · Only single crystals of Ca3 Fe2 Ge3 O12 40 microns in size were reported by E.F. Riebling [8, 9] from the use of molten bismuth germanate glasses. In this paper we analyse the optimal conditions for obtaining these crystals when starting from the initial composition as indicated by Riebling.

Apr 1, 1999 · Combining with the electron hopping mechanism between Fe 2+ and Fe 3+ in semiconductivity materials, this new Fe 3+-rich perovskite polymorph may provide new data to clarify the electrical conductivity of the lower mantle, based on the mineralogical model with magnesiuwustite (Mw) and perovskite (Pv).

以含钒钢渣为原料,进行新硫酸和钛白废酸直接酸浸提钒研究.首先对试验用含钒钢渣进行成分、结构分析,结果表明:含钒钢渣主要由Ca2SiO4,(MgO)0.593(FeO)0.407,Ca3 Fe2(SiO4)3,Ca3(V,Ti)2O7等相结构组成.钒在含钒钢渣中弥散分布在多种矿物中,以V4+价态与元素Ti、Fe、Ca、O元素 ...

单磁性亚晶格反铁磁性石榴石 Ca3 Fe2 Ge3 O12 和 Ca3 Mn2 Ge3 O12 的通量增长 Materials Research Bulletin ( IF 5.4) Pub Date : 1978-02-01, DOI: 10.1016/0025-5408(78)90079-x

Sep 30, 2014 · Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to …

In this study, we apply atomistic simulation techniques to examine the energetics of defects, dopants, and Ca-ion diffusion in Ca3Fe2Si3O12. The calculations suggest that the Ca/Fe anti-site defect is the most favorable intrinsic defect causing such significant disorder, which would be sensitive to synthesis conditions.

在最近的一份出版物中，报告了新发现的石榴石 {Ca3}[Fe2](Fe1.5V1.5)O12 的磁性数据。 本文报道了 {M3−2xCa2x} [Fe2](Fe3−xVx)O12、M≡Y 或 Bi 系统中石榴石的磁性和晶体学数据。