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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

An NV − center in magnesium oxide as a spin qubit for hybrid quantum technologies

Recent predictions suggest that oxides, such as MgO and CaO, could serve as hosts of spin defects with long coherence times and thus be promising materials for quantum applications. However, in most cases, specific defects have not yet been identified. Here, by using a high-throughput first-principles framework and advanced electronic structure methods, we identify a negatively charged complex between a nitrogen interstitial and a magnesium vacancy in MgO with favorable electronic and optical properties for hybrid quantum technologies. We show that this NV − center has stable triplet ground and excited states, with singlet shelving states enabling optical initialization and spin-dependent readout. We predict several properties, including absorption, emission, and zero-phonon line energies, as well as zero-field splitting tensor, and hyperfine interaction parameters, which can aid in the experimental identification of this defect. Our calculations show that due to a strong pseudo-Jahn Teller effect and low-frequency phonon modes, the NV − center in MgO is subject to a substantial vibronic coupling. We discuss design strategies to reduce such coupling and increase the Debye-Waller factor, including the effect of strain and the localization of the defect states. We propose that the favorable properties of the NV − defect, along with the technological maturity of MgO, could enable hybrid classical-quantum applications, such as spintronic quantum sensors and single qubit gates.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Low temperature and limited water activity reveal a pathway to magnesite via amorphous magnesium carbonate

Forsterite carbonated in thin H 2 O films to magnesite via amorphous magnesium carbonate during reaction with H 2 O-bearing liquid CO 2 at 25 °C. This novel reaction pathway contrasts with previous studies that were carried out at higher H 2 O activity and temperature, where more highly hydrated nesquehonite was the metastable intermediate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Interfaces in rechargeable magnesium batteries

Here, this minireview provides a concise overview on the development of electrolytes for rechargeable magnesium (Mg) batteries. It elucidates the intrinsic driving force of the evolution from Grignard-based electrolytes to electrolytes based on simple Mg salts. Additional discussion includes the key electrochemical processes at the interfaces in Mg electrolytes, with a focus on unaddressed issues and future research directions.

25 ENERGY STORAGE↗
DOE OSTI2020

Influence of Hydrogen and Oxygen on the Structure and Properties of Sputtered Magnesium Zirconium Oxynitride Thin Films

Nitride materials with mixed ionic and covalent bonding character and resulting good charge transport properties are attractive for optoelectronic devices. Recently, Mg-based ternary nitride materials were found to have large dielectric constants and high absorption coefficients with bandgaps appropriate for photovoltaic applications. However, their degenerate carrier concentrations still hinder their possible applications in solar cells and related optoelectronic devices. Therefore, further understanding and engineering of the parameters controlling the material properties of these ternary nitrides is highly desirable. In this paper we report that the structural, optical and electrical properties of magnesium zirconium oxynitride (MZNO) thin films synthesized by combinatorial sputtering with a wide range of cation compositions can be affected by incorporation of oxygen and hydrogen. Excess oxygen improved the crystallinity of MZNO thin films whereas hydrogen attracted oxygen and formed Mg-rich oxide layers at the grain boundaries which in turn reduced the conductivity. On the other hand, optical properties are more sensitive to the composition – both cation and anion ratios – rather than the presence of hydrogen. Compared to cation-stoichiometric MZNO (10 19 –10 20 cm -3 ), substantial reduction of carrier concentration down to ~10 14 cm -3 was achieved under Mg-rich conditions by supplying hydrogen during growth. Photoluminescence measurements showed that the films prepared with hydrogen were optoelectronically active. Overall, this study demonstrates that the material properties of MZN thin films can be significantly influenced by incorporation of oxygen and hydrogen.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Enhanced extreme ultraviolet high-harmonic generation from chromium-doped magnesium oxide

High-order harmonic generation (HHG) from crystals is emerging as a new ultrashort source of coherent extreme ultraviolet (XUV) light. Doping the crystal structure can offer a new way to control the source properties. Here, we present a study of HHG enhancement in the XUV spectral region from an ionic crystal, using dopant-induced vacancy defects, driven by a laser centered at a wavelength of 1.55 μm. Our numerical simulations based on solutions of the semiconductor Bloch equations and density-functional theory are supported by our experimental observations and demonstrate an increase in the XUV high harmonic yield from doped bulk magnesium oxide (MgO) compared to undoped MgO, even at a low defect concentration. The anisotropy of the harmonic emission as a function of the laser polarization shows that the pristine crystal's symmetry is preserved. Our study paves the way toward the control of HHG in solids with complex defects caused by transition-metal doping.

36 MATERIALS SCIENCE↗
DOE OSTI2020

457-nm radiation source based on a diode laser for precision spectroscopy of magnesium atoms

We report on the development of a highly stable source of 457-nm radiation based on a diode laser and a tapered amplifier operating in a double-pass scheme. The diode laser frequency was stabilised by a high-Q reference Fabry – Perot interferometer and doubled in a PPSLT nonlinear crystal placed in an enhancement cavity. At a maximum output power of 200 mW at a wavelength of 457 nm, the laser linewidth was less than 5 kHz. The radiation source operation was demonstrated in experiments on precision spectroscopy of cold magnesium atoms in a magneto-optical trap. (lasers)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Study of saturated-absorption resonances on the {sup 3}P{sub 0, 1, 2} – {sup 3}D{sub 1, 2, 3} transitions of magnesium atoms in a hollow-cathode discharge cell

The saturated-absorption resonances on the {sup 3}P{sub 0, 1, 2} – {sup 3}D{sub 1, 2, 3} transitions of magnesium atoms in a hollow-cathode discharge cell are studied. The line width (FWHM) for the observed saturated-absorption resonance on the 3{sup 3}P{sub 0} → 3{sup 3}D{sub 1} transition turns out to be ∼220 MHz. Experiments are performed using a system based on a 766-nm diode laser with amplification and frequency doubling in a nonlinear BiBO crystal. The results obtained are of interest for sub-Doppler cooling on the 3{sup 3}P{sub 2} → 3{sup 3}D{sub 3} transition. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Rotational excitation and de-excitation of magnesium mono-sulphide (MgS) by He collisions

ABSTRACT Magnesium mono-sulphide (MgS) plays a crucial role in astrochemical processes, particularly in the interstellar medium (ISM), where metal-sulphur chemistry influences molecular formation and evolution. This work presents a detailed study of the rotational excitation and de-excitation of MgS through collisions with helium (He) atoms, the second most abundant species in the ISM after hydrogen, which includes both atomic (H) and molecular forms (H2). The focus on MgS–He collisions arises from He's high abundance, chemical inertness, and simpler electronic structure, which make it well suited for quantum scattering calculations. These characteristics establish He as an ideal candidate for initial studies, providing fundamental data for future investigations involving H2. The study uses quantum scattering methods to calculate the collisional rate coefficients over a broad temperature range. These rates are critical for interpreting observational data on MgS and predicting its abundance in space. The interaction potential between MgS and He is calculated using the rigid rotor approximation and the Jacobi coordinate system, employing the CCSD(T)-F12a/aug-cc-pVTZ method for accurate two-dimensional potential energy surface. The study explores the anisotropic nature of the MgS–He interaction, which favours odd Δj rotational transitions at low collision energies. The inelastic cross-sections for rotational transitions involving up to 16 rotational levels of MgS were computed up to 1000 cm−1, enabling the calculation of rate coefficients up to 150 K for Δj = ±1, ±2, and ± 3 rotational transitions. The results show that Δj = 1 transitions dominate at low temperatures, while Δj = 2 transitions become more significant at higher temperatures. This study provides valuable data for interpreting future astrophysical observations of MgS. The findings also propose new rotational transitions for MgS detection in space, enhancing our ability to track and study this molecule in various cosmic environments.

Hendaoui, Hamza (ORCID:0000000218641872)↗
DOE OSTI2021

Melting of magnesium oxide up to two terapascals using double-shock compression

Constraining the melting behavior of magnesium oxide, a major constituent of gaseous and rocky planets, is key to benchmarking their evolutionary models. Using a double-shock technique, we extended the MgO melt curve measurements to 2 TPa; this is twice the pressure achieved by previous melting experiments on any material. A temperature plateau is observed between 1218 and 1950 GPa in the second shock states, which is attributed to latent heat of melting. At 1950 GPa, the measured melting temperature is 17,600 K, 17% lower than recent theoretical predictions. Furthermore, the melting curve is steeper than that of MgSiO 3 , indicating that MgO is likely solid in the interior of Saturn-sized gas giants and extra-solar super-Earth planets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Toward an accurate equation of state and B1-B2 phase boundary for magnesium oxide up to terapascal pressures and electron-volt temperatures

By applying auxiliary-field quantum Monte Carlo, we calculate the equation of state (EOS) and B1-B2 phase transition of magnesium oxide (MgO) up to 1 TPa. Here, the results agree with available experimental data at low pressures and are used to benchmark the performance of various exchange-correlation functionals in density functional theory calculations. We determine PBEsol is an optimal choice for the exchange-correlation functional and perform extensive phonon and quantum molecular-dynamics calculations to obtain the thermal EOS. Our results provide a preliminary reference for the EOS and B1-B2 phase boundary of MgO from zero up to 10,500 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Attosecond Time-Domain Measurement of Core-Level-Exciton Decay in Magnesium Oxide

Excitation of ionic solids with extreme ultraviolet pulses creates localized core-level excitons, which in some cases couple strongly to the lattice. In this paper, core-level-exciton states of magnesium oxide are studied in the time domain at the Mg L 2 , 3 edge with attosecond transient reflectivity spectroscopy. Attosecond pulses trigger the excitation of these short-lived quasiparticles, whose decay is perturbed by time-delayed near-infrared pulses. Combined with a few-state theoretical model, this reveals that the infrared pulse shifts the energy of bright (dipole-allowed) core-level-exciton states as well as induces features arising from dark core-level excitons. We report coherence lifetimes for the two lowest core-level excitons of 2.3 ± 0.2 and 1.6 ± 0.5 fs and show that these are primarily a consequence of strong exciton-phonon coupling, disclosing the drastic influence of structural effects in this ultrafast relaxation process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Solutes that reduce yield strength anisotropies in magnesium from first principles

Using Labusch-type solid solution strengthening models parameterized with DFT-computed solute-dislocation interaction energies, we perform a computational search for 63 solutes across the periodic table to find those that lower anisotropy ratios (non-basal to basal CRSS) of magnesium potentially increasing its ductility per the von Mises criterion. For this purpose, we compute changes in strength for solutes as a function of composition and temperature, and compute anisotropy ratios for solutes that include both rare earth and non-rare earth elements. Here we specifically focus on solute-dislocation interaction energies in the following DFT-optimized dislocations as representative of three non-basal plastic deformation modes: $\langle c + a \rangle$ edge, (10$\bar1$2) tension twinning edge, and the (10$\bar{1}$1) compression twinning edge. We find that solute-induced changes in non-basal deformation modes can be approximated using a second-order polynomial in the size misfit of the solutes, which permits rapid screening of solutes. Our approach to identify solutes known to improve strengthening incorporates solute solubility, and suggests other solutes that not have been previously explored for strengthening. The 8 rare-earth solutes that our method suggests as the best, ordered by increasing anisotropy ratios at their optimal concentrations, are: Gd, Tb, Dy, Nd, Ho, Er, Tm, and Yb. The 12 non-rare-earth solutes that our method suggests as the best, ordered by increasing anisotropy ratios, are: Y, Mn, Sc, Pb, Ca, Ag, Bi, Tl, Zn, Li, Ga, and Al. Of these, Gd, Nd, Er, Yb, Y, Mn, Ca, Zn, Li, and Al are used in commercial Mg alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Topological and nodal superconductor kagome magnesium triboride

Recently the kagome compounds have inspired enormous interest and made some great progress such as in the field of superconductivity and topology. Here we predict a different kagome magnesium triboride (Mg⁢B 3 ) superconductor with a calculated T c ~ 12.2K and T c ~ 15.4 K by external stress, the potentially highest among the reported diverse kagome-type superconductors. We reveal its various exotic physical properties including the van Hove singularity, flat-band, multiple Dirac points, and nontrivial topology. The system can be described by a two-band model with highly anisotropic superconducting gaps on Fermi surfaces. Its topological and nodal superconducting nature is unveiled by a recently developed symmetry indicators method. In conclusion, our results suggest that Mg⁢B 3 can be a new platform to study exotic physics in the kagome structure, and pave a way to seek for more superconductors and topological materials with XY 3 -type kagome lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Electro-Optical Stability in Gallium Magnesium Zinc Oxide Layers for CdTe Solar Cells

In CdTe solar cells, the emitter electron density, bandgap, and band alignment can be tuned by adjusting alloy composition and stoichiometry in gallium magnesium zinc oxide (GMZO) layers, thereby allowing for critical front interface engineering. For example, computational modeling indicates efficiency can change from 7% to 25% by adjusting these buffer properties even with fixed CdSeTe and CdTe material properties. However, the GMZO as-deposited electro-optical properties can shift during subsequent CdTe deposition, CdCl 2 annealing, and solar cell operation. Here, we examine these changes by sputtering GMZO films on glass, and measuring the electron density before and after post-deposition treatments over a range of temperatures and different ambients. We then compare GMZO to SnO 2 and MZO. The addition of Ga to MgZnO is found to have profound effects on both the electron density and electro-optical stability that should be advantageous for CdTe solar cells.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2020

A Density Functional Theory (DFT) Study on the Effect of Chlorine in the Magnesium Zinc Oxide (MZO) Front Interface for Cadmium Telluride (CdTe) Thin Film Solar Cells

Cadmium telluride photovoltaics has benefitted greatly from the cadmium chloride treatment which causes a remarkable improvement in cell efficiencies. This work investigates the effect of elemental chlorine at the interface between the magnesium zinc oxide front contact and the cadmium telluride absorber in such a device. Band alignment including band bending and interface states and its role in potential charge carrier transport is the key feature studied. It is seen that a small amount of chlorine is leads to a more desirable band alignment. Higher concentrations of chlorine result in unfavorable band characteristics.

14 SOLAR ENERGY↗
DOE OSTI2023

Predicting microstructurally sensitive fatigue‐crack path in WE43 magnesium using high‐fidelity numerical modeling and three‐dimensional experimental characterization

Abstract Microstructurally small fatigue‐crack growth in polycrystalline materials is highly three‐dimensional due to sensitivity to local microstructural features (e.g., grains). One requirement for modeling microstructurally sensitive crack propagation is establishing the criteria that govern crack evolution, including crack deflection. Here, a high‐fidelity finite‐element modeling framework is used to assess the performance and validity of various crack‐growth criteria, including slip‐based metrics (e.g., fatigue‐indicator parameters), as potential criteria for predicting three‐dimensional crack paths in polycrystalline materials. The modeling framework represents cracks as geometrically explicit discontinuities and involves voxel‐based remeshing, mesh‐gradation control, and a crystal‐plasticity constitutive model. The predictions are compared to experimental measurements of WE43 magnesium samples subject to fatigue loading, for which three‐dimensional grain structures and fatigue‐crack surfaces were measured post‐mortem using near‐field high‐energy x‐ray diffraction microscopy and x‐ray computed tomography. Findings from this work are expected to improve the predictive capabilities of simulations involving microstructurally small fatigue‐crack growth in polycrystalline materials.

Engineering↗
DOE OSTI2025

Secondary corundum‐bearing assemblages in Allende Ca,Al‐rich inclusions: Mineralogy, petrology, oxygen, and aluminum–magnesium isotope systematics

Here, we report on the mineralogy, petrology, oxygen, and aluminum–magnesium isotopic systematics of the secondary corundum-bearing assemblages in type B CAIs 3529Z and 3529G and fluffy type A (FTA) CAI ALH-2 from Allende (CV > 3.6). In 3529Z and 3529G, 2–5 μm-sized euhedral-to-subhedral corundum grains associate with secondary alumoåkermanite [(Ca,Na) 2 AlSi 2 O 7 ], grossular, spinel, grossite, celsian, kushiroite, and wadalite. In ALH-2, 2–5 μm-sized euhedral-to-subhedral corundum grains associate with secondary grossular, nepheline, spinel, and kushiroite. In 3529Z and 3529G, corundum and associated secondary grossite, spinel, alumoåkermanite, grossular, and kushiroite have similar 16 O-poor compositions (Δ 17 O = −2.2 ± 1.5‰); primary spinel is 16 O-rich (Δ 17 O ~ −23‰); Al,Ti-diopside shows a range of Δ 17 O (from ~ −24‰ to ~ −15‰); anorthite and melilite are 16 O-depleted to various degrees (−6.5‰ ≤ Δ 17 O ≤ −4.5‰ and Δ 17 O = −2.7 ± 0.8‰, respectively). In ALH-2, corundum shows a range of Δ 17 O, from ~ −9‰ to ~ −1‰; primary hibonite and spinel are 16 O-rich (Δ 17 O ~ −23‰); melilite and perovskite are 16 O-poor (Δ 17 O = −2.6 ± 1.5‰ and −3.1 ± 1.3‰, respectively). On the Al-Mg isotope diagram ( 26 Mg* versus 27 Al/ 24 Mg), primary Al,Ti-diopside, hibonite, melilite, and spinel in the Allende CAIs studied along the canonical isochron with inferred initial 26 Al/ 27 Al ratio [( 26 Al/ 27 Al) 0 ] of ~5 × 10 −5 . All secondary minerals have resolved excesses of 26 Mg*: alumoåkermanite, corundum, and grossite plot below the canonical isochron, whereas most spinel analyses plot above it. An internal isochron defined by the coexisting secondary corundum and alumoåkermanite in 3529Z has ( 26 Al/ 27 Al) 0 = (7.5 ± 2.6) × 10 −7 . We conclude that the corundum-bearing assemblages in Allende CAIs resulted from metasomatic alteration of primary melilite and anorthite, ~4–5 Ma after their crystallization. Metasomatic alteration of CAIs in the Allende parent asteroid by an aqueous fluid having Δ 17 O of ~ −3 ± 2‰ modified the O-isotope composition of their primary melilite, anorthite, and Ti-rich pyroxene; O-isotope compositions of primary hibonite, spinel, and low-Ti pyroxene escaped this modification.

Geosciences↗