Achieving large two-dimensional (2D) sheets of any metal is challenging due to their tendency to coalescence or cluster into 3D shapes. Recently, single-atom-thick gold sheets, termed goldene, was reported. Here, we ask if goldene can be extended to include multiple layers. The answer is yes, and trilayer goldene is the magic number, for reasons of electronegativity. Experiments are made to synthesize the atomically laminated phase Ti4Au3C3 through substitutional intercalation of Si layers in Ti4SiC3 for Au. Density functional theory calculations suggest that it is energetically favorable to insert three layers of Au into Ti4SiC3, compared to inserting a monolayer, a bilayer, or more than three layers. Isolated trilayer goldene sheets, ~100 nanometers wide and 6.7 angstroms thick, were obtained by chemically etching the Ti4C3 layers from Ti4Au3C3 templates. Furthermore, trilayer goldene is found in both hcp and fcc forms, where the hcp is ~50 milli–electron volts per atom more stable at room temperature from ab initio molecular dynamic simulations.

Pyrite is the most common among the group of sulfide minerals in the Earth and abundant in most geological settings. This gangue mineral in association with garnet, hematite, magnetite, and other sulfide minerals acts as an indicator mineral in the Kubi concession of the Asante Gold corporation in Ghana. X-ray diffraction (XRD), air annealing in a furnace, energy-dispersive x-ray spectroscopy (EDX), and X-ray photoelectron spectroscopy (XPS) were applied to investigate the crystal structure, identify individual elements, permanence, transformation, and chemical/electronic properties of such pyrite. The study aims to identify individual elements and to gain an understanding of the surface reaction mechanisms, as well as the properties of precipitated pyrite particles observed during the hydrothermal formation of the ore deposit. XRD shows that pristine and annealed samples contain some hematite and quartz besides pyrite. Results from air annealing indicate that the relationship between pyrite and hematite-magnetite is controlled by temperature. EDX reveals that the sample has O and C as contaminants, while XPS in addition reveals Ba, Au, P, Al, and N. These elements are attributed to pyrite that bonds metallically or covalently to neighboring ligands/impurity minerals such as oxides, chalcogenide sulfides, as well as the gangue alteration minerals of magnetite and hematite in the pyrite sample.

These findings suggest that during the hydrothermal flow regime, pyrite, pathfinder elements, and impurity minerals/metals were in contact with quartz minerals before undergoing hematite transformation, which thus becomes an indicator mineral in the Kubi gold concession.

The self-induced formation of core-shell InAlN nanorods (NRs) is addressed at the mesoscopic scale by density functional theory (DFT)-resulting parameters to develop phase field modeling (PFM). Accounting for the structural, bonding, and electronic features of immiscible semiconductor systems at the nanometer scale, we advance DFT-based procedures for computation of the parameters necessary for PFM simulation runs, namely, interfacial energies and diffusion coefficients. The developed DFT procedures conform to experimental self-induced InAlN NRs' concerning phase-separation, core/shell interface, morphology, and composition. Finally, we infer the prospects for the transferability of the coupled DFT-PFM simulation approach to a wider range of nanostructured semiconductor materials.

Currently, self-induced InAlN core-shell nanorods enjoy an advanced stage of accumulation of experimental data from their growth and characterization as well as a comprehensive understanding of their formation mechanism by the ab initio modeling based on Synthetic Growth Concept. However, their electronic and optical properties, on which most of their foreseen applications are expected to depend, have not been investigated comprehensively. GW and the Bethe-Salpeter equation (BSE) are regarded as the state-of-the-art ab initio methodologies to study these properties. However, one of the major drawbacks of these methods is the computational cost, much higher than density-functional theory (DFT). Therefore, in many applications, it is highly desirable to answer the question of how well approaches based on DFT, such as e.g. the local density approximation (LDA), LDA-1/2, the modified Becke-Johnson (mBJ) and the Heyd-Scuseria-Ernzerhof (HSE06) functionals, can be employed to calculate electronic and optical properties with reasonable accuracy. In the present paper, we address this question, investigating how effective the DFT-based methodologies LDA, LDA-1/2, mBJ and HSE06 can be used as approximate tools in studies of the electronic and optical properties of scaled down models of core-shell InAlN nanorods, thus, avoiding GW and BSE calculations.

Altered and gangue quartz in hydrothermal veins from the Kubi Gold deposit in Dunkwa on Offin in the central region of Ghana are investigated for possible Au-associated indicator minerals and to provide the understanding and increase the knowledge of the mineral hosting and alteration processes in quartz. X-ray diffraction, air annealing furnace, differential scanning calorimetry, energy dispersive X-ray spectroscopy, and transmission electron microscopy have been applied on different quartz types outcropping from surface and bedrocks at the Kubi Gold Mining to reveal the material properties at different temperatures. From the diffraction results of the fresh and annealed quartz samples, we find that the samples contain indicator and the impurity minerals iron disulfide, biotite, titanium oxide, and magnetite. These minerals, under oxidation process between 574 and 1400 °C temperatures experienced hematite alterations and a transformation from α-quartz to β-quartz and further to cristobalite as observed from the calorimetry scans for hydrothermally exposed materials. The energy dispersive spectroscopy revealed elemental components of Fe, S, Mg, K, Al, Ti, Na, Si, O, and Ca contained in the samples, and these are attributed to the impurity phase minerals observed in the diffraction. The findings also suggest that during the hydrothermal flow regime, impurity minerals and metals can be trapped by voids and faults. Under favorable temperature conditions, the trapped minerals can be altered to change color at different depositional stages by oxidation and reduction processes leading to hematite alteration which is a useful indicator minerals in mineral exploration.

The synthesis of monolayer gold has so far been limited to free-standingseveral-atoms-thick layers, or monolayers confned on or inside templates.Here we report the exfoliation of single-atom-thick gold achieved throughwet-chemically etching away Ti3C2 from nanolaminated Ti3AuC2, initiallyformed by substituting Si in Ti3SiC2 with Au. Ti3SiC2 is a renown MAX phase,where M is a transition metal, A is a group A element, and X is C or N. Ourdeveloped synthetic route is by a facile, scalable and hydrofuoric acid-freemethod. The two-dimensional layers are termed goldene. Goldene layerswith roughly 9% lattice contraction compared to bulk gold are observedby electron microscopy. While ab initio molecular dynamics simulationsshow that two-dimensional goldene is inherently stable, experiments showsome curling and agglomeration, which can be mitigated by surfactants.X-ray photoelectron spectroscopy reveals an Au 4f binding energy increaseof 0.88 eV. Prospects for preparing goldene from other non-van der WaalsAu-intercalated phases, including developing etching schemes,are presented.

Monolayer gold could exhibit properties of benefit to various applications, but has been challenging to synthesize. Now, the exfoliation of two-dimensional single-atom-thick gold layers - termed goldene - is achieved through wet-chemically etching away Ti3C2 from Ti3AuC2, a nanolaminated MAX-phase. Goldene shows lattice contraction and an increase in the gold 4f binding energy compared with the bulk.

Traditional age hardening mechanisms in refractory ceramics consist of precipitation of fine particles. These processes are vital for widespread wear-resistant coating applications. Here, we report novel Guinier-Preston zone hardening, previously only known to operate in soft light-metal alloys, taking place in refractory ceramics like multicomponent nitrides. The added superhardening, discovered in thin films of Ti-Al-W-N upon high temperature annealing, comes from the formation of atomic-plane-thick W disks populating {111} planes of the cubic matrix, as observed by atomically resolved high resolution scanning transmission electron microscopy and corroborated by ab initio calculations and molecular dynamics simulations. Guinier-Preston zone hardening concurrent with spinodal decomposition is projected to exist in a range of other ceramic solid solutions and thus provides a new approach for the development of advanced materials with outstanding mechanical properties and higher operational temperature range for the future demanding applications.

Gallium nitride (GaN) epitaxial films on sapphire (Al2O3) substrates have been grown using reactive magnetron sputter epitaxy with a liquid Ga target. Threading dislocations density (TDD) of sputtered GaN films was reduced by using an inserted high-quality aluminum nitride (AlN) buffer layer grown by reactive high power impulse magnetron sputtering (R-HiPIMS) in a gas mixture of Ar and N2. After optimizing the Ar/N2 pressure ratio and deposition power, a high-quality AlN film exhibiting a narrow full-width at half-maximum (FWHM) value of the double-crystal x-ray rocking curve (DCXRC) of the AlN(0002) peak of 0.086° was obtained by R-HiPIMS. The mechanism giving rise the observed quality improvement is attributed to the enhancement of kinetic energy of the adatoms in the deposition process when operated in a transition mode. With the inserted HiPIMS-AlN as a buffer layer for direct current magnetron sputtering (DCMS) GaN growth, the FWHM values of GaN(0002) and (10 1‾ 1) XRC decrease from 0.321° to 0.087° and from 0.596° to 0.562°, compared to the direct growth of GaN on sapphire, respectively. An order of magnitude reduction from 2.7 × 109 cm−2 to 2.0 × 108 cm−2 of screw-type TDD calculated from the FWHM of the XRC data using the inserted HiPIMS-AlN buffer layer demonstrates the improvement of crystal quality of GaN. The result of TDD reduction using the HiPIMS-AlN buffer was also verified by weak beam dark-field (WBDF) cross-sectional transmission electron microscopy (TEM).

The Au mineralization in the Kubi Gold Mining Area in the Birimian of Ghana is associated with garnet (about 85 vol.%), magnetite, pyrrhotite, arsenopyrite, and sulfide minerals, as well as quartz with gold and calcite. These minerals and the included elements can act as indicator minerals or pathfinder elements. For the present work, we collected samples from drill holes at different depths, from the alluvial zone (0–45 m) to the ore zone (75–100 m). The distributions of minerals and elements in the rocks that act as indicator minerals and pathfinder elements in the concession area were investigated along the drill hole cross sections. X-ray diffraction shows that the samples contain garnet, pyrite, periclase, and quartz as the main indicator minerals. By energy-dispersive X-ray spectroscopy, Fe, Mg, Al, S, O, Mn, Na, Cu, Si, and K are identified as corresponding pathfinder elements. The results indicate that the Au mineralization in the Kubi Mine area correlates mostly with the occurrence of garnet, pyrite, goethite, and kaolinite in the host rocks, which show towards the surface increasingly hematitic and limonitic alteration in form of Fe(oxy-)hydroxides.