Search results for "Materials Science | Hot Paper"
showing 10 items of 1457 documents
Impact of gluconate and hexitol additives on the precipitation mechanism and kinetics of C-S-H
2021
The present paper investigates the influence of gluconate and hexitol additives on the precipitation mechanism and kinetics of C-S-H. To this end, wet chemistry C-S-H precipitation experiments were performed under controlled conditions of solution supersaturation, under varying silicate concentration, while the transmittance of the solution was followed. This allowed determining induction times for the formation of C-S-H precursors in the presence and absence of gluconate and three hexitol molecules. Characterization of the precipitates was performed via small angle X-ray scattering and cryo-transmission electron microscopy experiments, which allowed the identification of a multi-step nucle…
Ambient-temperature high-pressure-induced ferroelectric phase transition in CaMnTi2O6
2017
Physical review / B 96(9), 094101 (2017). doi:10.1103/PhysRevB.96.094101
Monitoring surface resonances on Co2MnSi(100) by spin-resolved photoelectron spectroscopy
2015
The magnitude of the spin polarization at the Fermi level of ferromagnetic materials at room temperature is a key property for spintronics. Investigating the Heusler compound Co$_2$MnSi a value of 93$\%$ for the spin polarization has been observed at room temperature, where the high spin polarization is related to a stable surface resonance in the majority band extending deep into the bulk. In particular, we identified in our spectroscopical analysis that this surface resonance is embedded in the bulk continuum with a strong coupling to the majority bulk states. The resonance behaves very bulk-like, as it extends over the first six atomic layers of the corresponding (001)-surface. Our study…
Microscopic origins of the anomalous melting behaviour of high-pressure sodium
2011
Recent experiments have shown that sodium, a prototype simple metal at ambient conditions, exhibits unexpected complexity under high pressure. One of the most puzzling phenomena in the behaviour of dense sodium is the pressure-induced drop in its melting temperature, which extends from 1000 K at ~30GPa to as low as room temperature at ~120GPa. Despite significant theoretical effort to understand the anomalous melting its origins have remained unclear. In this work, we reconstruct the sodium phase diagram using an ab-initio-quality neural-network potential. We demonstrate that the reentrant behaviour results from the screening of interionic interactions by conduction electrons, which at high…
libvdwxc: A library for exchange-correlation functionals in the vdW-DF family
2017
We present libvdwxc, a general library for evaluating the energy and potential for the family of vdW-DF exchange--correlation functionals. libvdwxc provides an efficient implementation of the vdW-DF method and can be interfaced with various general-purpose DFT codes. Currently, the GPAW and Octopus codes implement interfaces to libvdwxc. The present implementation emphasizes scalability and parallel performance, and thereby enables \textit{ab initio} calculations of nanometer-scale complexes. The numerical accuracy is benchmarked on the S22 test set whereas parallel performance is benchmarked on ligand-protected gold nanoparticles ($\text{Au}_{144}(\text{SC}_{11}\text{NH}_{25})_{60}$) up to…
Ab initio modelling of UN grain boundary interfaces
2012
The uranium mononitride (UN) is a material considered as a promising candidate for Generation-IV nuclear reactor fuels. Unfortunately, oxygen in air affects UN fuel performance and stability. Therefore, it is necessary to understand the mechanism of oxygen adsorption and further UN oxidation in the bulk and at surface. Recently, we performed a detailed study on oxygen interaction with UN surface using density functional theory (DFT) calculations. We were able to identify an atomistic mechanism of UN surface oxidation consisting of several important steps, starting with the oxygen molecule dissociation and finishing with oxygen atom incorporation into vacancies on the surface. However, in re…
Chemical-state analyses of Ni, Zn, and W ions in NiWO$_4$-ZnWO$_4$ solid solutions by X-ray photoelectron spectroscopy
2022
The chemical states of Ni, Zn, and W in microcrystalline NiWO$_4$-ZnWO$_4$ solid solutions were studied by X-ray photoelectron spectroscopy. The recorded spectra of the Ni 2p, Zn 2p, and W 4f photoelectron lines and Ni L$_2$M$_{23}$M$_{45}$, Zn L$_3$M$_{45}$M$_{45}$, and W N$_4$N$_{67}$N$_{7}$ Auger-transition lines show pronounced changes with increasing Zn concentration. The positions of the resolved photoelectron and Auger-transition lines were combined to construct so-called chemical-state plots (Wagner or Auger-parameter plots) for metal ions in solid solutions. With increasing Zn concentration, the Auger parameter increases for Ni and decreases for W, thus evidencing a lowering and an…
Systematical, experimental investigations on LiMgZ (Z= P, As, Sb) wide band gap semiconductors
2011
This work reports on the experimental investigation of the wide band gap compounds LiMgZ (Z = P, As, Sb), which are promising candidates for opto-electronics and anode materials for Lithium batteries. The compounds crystallize in the cubic (C1_b) MgAgAs structure (space group F-43m). The polycrystalline samples were synthesized by solid state reaction methods. X-ray and neutron diffraction measurements show a homogeneous, single-phased samples. The electronic properties were studied using the direct current (DC) method. Additionally UV-VIS diffuse reflectance spectra were recorded in order to investigate the band gap nature. The measurements show that all compounds exhibit semiconducting be…
Searching for hexagonal analogues of the half-metallic half-Heusler XYZ compounds
2008
The XYZ half-Heusler crystal structure can conveniently be described as a tetrahedral zinc blende YZ structure which is stuffed by a slightly ionic X species. This description is well suited to understand the electronic structure of semiconducting 8-electron compounds such as LiAlSi (formulated Li$^+$[AlSi]$^-$) or semiconducting 18-electron compounds such as TiCoSb (formulated Ti$^{4+}$[CoSb]$^{4-}$). The basis for this is that [AlSi]$^-$ (with the same electron count as Si$_2$) and [CoSb]$^{4-}$ (the same electron count as GaSb), are both structurally and electronically, zinc-blende semiconductors. The electronic structure of half-metallic ferromagnets in this structure type can then be d…
Improving thermoelectric performance of TiNiSn by mixing MnNiSb in the half-Heusler structure
2016
The thermoelectric properties of n type semiconductor, TiNiSn is optimized by partial substitution with metallic, MnNiSb in the half Heusler structure. Herein, we study the transport properties and intrinsic phase separation in the system. The Ti1-xMnxNiSn1-xSbx alloys were prepared by arc-melting and were annealed at temperatures obtained from differential thermal analysis and differential scanning calorimetry results. The phases were characterized using powder X-ray diffraction patterns, energy dispersive X-ray spectroscopy, and differential scanning calorimetry. After annealing the majority phase was TiNiSn with some Ni rich sites and the minority phases was majorly Ti6Sn5, Sn, and MnSn2…