High-energy X-ray Research Articles

In-situ synchrotron X-ray diffraction investigation of martensite decomposition in Laser Powder Bed Fusion (L-PBF) processed Ti–6Al–4V

Laser powder bed fusion (L-PBF) processed Ti–6Al–4V components present two substantial challenges: the presence of tensile residual stress and brittleness of the as-fabricated component due to the formation of the martensite (α′) phase. Industrially, post-heat treatment is performed to improve the quasi-static mechanical properties of the Ti–6Al–4V component through martensite (α′) decomposition and residual stress relaxation. However, detailed insights into the martensite decomposition and stress relaxation mechanisms are still lacking. To address this, in-situ high-energy synchrotron x-ray diffraction (HEXRD) was employed to simultaneously track: (I) martensite (α′) decomposition into a mixture of hexagonal α and body-centered cubic β phases, (II) residual stress relaxation process during heating. Rietveld refinement of 2D diffraction patterns recorded over a temperature range spanning from 25 to 1000°C revealed a three-stage evolution in the α′ unit cell parameters. Unit cell parameter analysis combined with the phase fraction analysis based on the diffraction patterns and the chemical composition profiles predicted by Thermocalc simulation gave detailed insight into the martensite (α′) decomposition process. In Stage 1 (until 375°C), the α′ phase unit cell exhibited linear expansion without indications of any phase transformation or stress relaxation. Upon commencement of stage II at 375°C, an increased expansion rate of the martensite (α′) unit cell was observed, attributed to the enhanced outward diffusion of vanadium (V), succeeded by β phase nucleation at 575°C. Simultaneously, during stage II, residual stress relaxation was observed at both macro and micro scale, culminating in a stress-free state achieved at approximately 750–800°C. Lastly, α-to-β phase transformation was observed in stage 3. The thermal evolution of the hexagonal unit cell dimensions was compared between martensitic and mill-annealed α+β microstructures. This comparison unraveled the link between the initial microstructure and the thermal expansion behavior of the hexagonal α′ and α phase.

Microstructure and Phase Transformation Behavior of NiTiCu Shape Memory Alloys Produced Using Twin-Wire Arc Additive Manufacturing

NiTiCu thin walls were produced by twin-wire arc additive manufacturing (T-WAAM) using commercial NiTi and Cu wires as the feedstock materials. This approach aims to solve the problems typically associated with large phase transformation hysteresis in NiTi shape memory alloys. The microstructure, mechanical properties, and phase transformation behavior of the as-deposited NiTiCu alloy were comprehensively examined. The results revealed that the as-deposited NiTiCu alloy was well-formed, with its microstructure showed columnar, equiaxed, and needle-like grains, depending on the location within the deposited walls. The microhardness gradually increased from the first to the third layer. The Cu content was 20.80 at%, and Cu-based precipitates were formed in the as-deposited NiTiCu. The volume fractions and lattice parameters of the matrix and precipitates in the as-deposited NiTiCu material were analyzed using high-energy synchrotron X-ray diffraction. The martensitic phase was identified as a B19 crystal structure, and the as-deposited NiTiCu underwent a one-step B2-B19 phase transformation. The tensile strength and fracture strain were approximately 232 MPa and 3.72%, respectively. In particular, the addition of Cu narrowed the phase transformation hysteresis of the as-deposited NiTiCu alloy from 24.4 to 7.1 ℃ compared with conventional binary NiTi alloys. This study expands the potential of T-WAAM in modifying the phase transformation behavior of NiTi-based ternary alloys.

The high energy X-ray probe (HEX-P): constraining supermassive black hole growth with population spin measurements

Constraining the primary growth channel of supermassive black holes (SMBHs) remains one the most actively debated questions in the context of cosmological structure formation. Owing to the expected connection between SMBH spin parameter evolution and the accretion and merger history of individual black holes, population spin measurements offer a rare observational window into the cosmic growth of SMBHs. As of today, the most common method for estimating SMBH spin relies on modeling the relativistically broaden atomic profiles in the reflection spectrum observed in X-rays. In this paper, we study the observational requirements needed to confidently distinguish between the primary SMBH growth channels based on their distinct spin-mass distributions predicted by the Horizon-AGN cosmological simulation. Indoing so, we characterize outstanding limitations associated with the existing measurements and discuss the landscape of future observational campaigns which could be planned and executed with future X-ray observatories. We focus our attention on the High-Energy X-ray Probe (HEX-P), a proposed probe-class mission designed to serve the high-energy community in the 2030s.

Growth of ultimate high-density scintillating films for high-resolution X-ray imaging at synchrotrons

Scintillators are X-ray to visible light converters applied in X-ray imaging detectors used at synchrotrons. Drastically improved performances of the 4th generation synchrotron sources enable us to perform X-ray imaging experiments at higher energies. For high spatial resolution X-ray imaging (micrometer to submicrometer), thin scintillating films are required. Consequently, especially for high X-ray energies (30keV to 100keV), the detection efficiency is limited due to the low X-ray absorption efficiency of the thin films. We have used Liquid Phase Epitaxy (LPE) to grow thin films of one of the ultimate high-density materials, Lu2Hf2O7:Eu3+, which demonstrate scintillating properties and thus combine high spatial resolution and maximized absorption efficiency. X-ray imaging experiments demonstrate that the Modulation Transfer Function (MTF) reaches 10% at 900 lp/mm, and radiographs visually confirm the promising imaging properties. We present structural, luminescent, and scintillation characterization of Lu2Hf2O7:Eu thin films grown on ZrO2:Y substrates, showing that the films crystallize in the disordered fluorite structure and the europium ions incorporate into the structure and enhance the luminescence intensity. This contribution is a first step toward developing promising ultra-dense, hafnate-based scintillating screens for high spatial resolution X-ray imaging.

Photothermal effect in X-ray images for computed tomography of metallic parts: Stainless steel spheres.

The environmental impact on industrial X-ray tomography systems has gained its attention in terms of image precision and metrology over recent years, yet is still complex due to the variety of applications. The current study explores the photothermal repercussions of the overall radiation exposure time. It shows the emerging dimensional uncertainty when measuring a stainless steel sphere by means of circular tomography scans. The authors develop a novel frame difference method for X-ray radiographies to evaluate the spatial changes induced in the projected absorption maps on the X-ray panel. The object of interest has a simple geometry for the purpose of proof of concept. The dominant source of the observed radial uncertainty is the photothermal effect due to high-energy X-ray scattering at the metal workpiece. Thermal variations are monitored by an infrared camera within the industrial tomography system, which confines that heat in the industrial grade X-ray system. The authors demonstrate that dense industrial computed tomography programs with major X-ray power notably affect the uncertainty of digital dimensional measurements. The registered temperature variations are consistent with dimensional changes in radiographies and hence form a source of error that might result in visible artifacts within the 3D image reconstruction. This contribution is of fundamental value to reach the balance between the number of projections and radial uncertainty tolerance when performing analysis with X-ray dimensional exploration in precision measurements with industrial tomography.

BERTground: A Transformer-Based Model of Background Spectra on the ISS-Based NICER Space Telescope

The Neutron star Interior Composition Explorer (NICER) is an International Space Station (ISS)-based Space Telescope developed by NASA and devoted to the study of high-energy X-Ray sources in the universe, including but not limited to neutron stars, pulsars, and black holes in stellar systems and active galactic nuclei (AGN). One prominent problem with NICER observations is the highly variable background spectra, obscuring actual signals of astrophysical sources and negatively affecting scientific analysis of the targets. Therefore, obtaining accurate estimations of the background spectra is crucial to filter the noise and facilitate better scientific discoveries of new astronomical objects. In this paper, we propose the very first Deep Neural Network architecture to model the NICER background spectra variation using information about the spacecraft and telescope associated with each observation. In particular, we develop a BERT-based architecture with tokenizers applied to different groups of features in our tabular dataset. We also introduce an adapted Tabular Deep Residual Network architecture as the predictor following the Transformer modules in our network. We show that our model outperforms the current state-of-the-art background model developed by the NICER team in most evaluation metrics. Finally, we discuss pathways and future work for the deployment of this model on NASA’s next versions of HEASARC Software packages.

Pressure-Induced Changes in the Crystal Structure and Electrical Conductivity of GeV4S8.

Lacunar spinels, represented by AM4X8 compounds (A = Ga or Ge; M = V, Mo, Nb, or Ta; X = S or Se), form a unique group of ternary chalcogenide compounds. Among them, GeV4S8 has garnered significant attention due to its distinctive electrical and magnetic properties. While previous research efforts have primarily focused on studying how this material behaves under cooling conditions, pressure is another factor that determines the state and characteristics of solid matter. In this study, we employed a diamond anvil cell in conjunction with high-energy synchrotron X-ray diffraction, Raman spectroscopy, four-point probes, and theoretical computation to thoroughly investigate this material. We found that the structural transformation from cubic to orthorhombic was initiated at 34 GPa and completed at 54 GPa. Through data fitting of volume vs pressure, we determined the bulk moduli to be 105 ± 4 GPa for the cubic phase and 111 ± 12 GPa for the orthorhombic phase. Concurrently, electrical resistance measurements indicated a semiconductor-to-nonmetallic conductor transition at ∼15 GPa. Moreover, we experimentally assessed the band gaps at different pressures to validate the occurrence of the electrical phase transition. We infer that the electrical phase transition correlates with the valence electrons in the V4 cluster rather than the crystal structure transformation. Furthermore, the computational results, electronic density of states, and band structure verified the experimental observation and facilitated the understanding of the mechanism governing the electrical phase transition in GeV4S8.

Gallium Trichloride Fluid: Dimer Dissociation Mechanism, Local Structure, and Atomic Dynamics.

Molten gallium trichloride emerges as a promising solvent for oxidative metal recycling. The use of supercritical fluid enhances the performance and kinetics of metal dissolution due to significantly lower viscosity in the reaction media. Additionally, the dual molecular nature of gallium trichloride, existing as edge-sharing ES-Ga2Cl6 dimers at low temperatures and high pressure, or flat trigonal GaCl3 monomers in the vicinity of the critical point and low pressures, creates the possibility to tailor the chemical geometry to a particular metallic species. Nevertheless, the mechanism of dimer dissociation, local structure, and atomic dynamics in supercritical gallium trichloride fluids are not known. Using first-principles molecular dynamics, validated by comparison with our high-energy X-ray diffraction results, we illustrate the elementary steps in dimer dissociation. These include the formation of intermediate corner-sharing CS-Ga2Cl6 dimers, the partial disproportionation of GaCl3 monomers at high temperatures and low pressures, changes in the local environment of molecular entities, and unusual atomic dynamics in supercritical fluids.

The high energy X-ray probe (HEX-P): bringing the cosmic X-ray background into focus

Since the discovery of the cosmic X-ray background (CXB), astronomers have strived to understand the accreting supermassive black holes (SMBHs) contributing to its peak in the 10–40 keV band. Existing soft X-ray telescopes could study this population up to only 10 keV, and, while NuSTAR (focusing on 3–24 keV) made great progress, it also left significant uncertainties in characterizing the hard X-ray population, crucial for calibrating current population synthesis models. This paper presents an in-depth analysis of simulations of two extragalactic surveys (deep and wide) with the High-Energy X-ray Probe (HEX-P), each observed for 2 Ms. Applying established source detection techniques, we show that HEX-P surveys will reach a flux of ∼10−15 erg s−1 cm−2 in the 10–40 keV band, an order of magnitude fainter than current NuSTAR surveys. With the large sample of new hard X-ray detected sources (∼2000), we showcase HEX-P’s ability to resolve more than 80% of the CXB up to 40 keV into individual sources. The expected precision of HEX-P’s resolved background measurement will allow us to distinguish between population synthesis models of SMBH growth. HEX-P will leverage accurate broadband (0.5–40 keV) spectral analysis and the combination of soft and hard X-ray colors to provide obscuration constraints even for the fainter sources, with the overall objective of measuring the Compton-thick fraction. With unprecedented sensitivity in the 10–40 keV band, HEX-P will explore the hard X-ray emission from AGN to flux limits never reached before, thus expanding the parameter space for serendipitous discoveries. Consequently, it is plausible that new models will be needed to capture the population HEX-P will unveil.

Coupled study on in-situ synchrotron high-energy X-ray diffraction and in-situ EBSD on the interfacial stress gradient in layered metals

As one of the heterostructures, the layered structure has attracted extensive research interest as it achieves superior properties to individual components. The layer interface is considered a critical factor in determining the mechanical properties of layered metals, where heterogeneity across the interface results in the strengthening of the soft layer and forming an interfacial stress gradient in the hard layer. However, there is still limited research associated with the formation of interfacial stress gradients in the hard layer, as stress measurement at high spatial resolution remains technically challenging. In the present study, we experimentally quantified the formation of interfacial stress gradients in the Ti layer of Ti/Al layered metal upon tension using in-situ high-energy X-ray diffraction (XRD). The analysis coupling in-situ high-energy XRD and in-situ electron back-scattered diffraction (EBSD) suggested that the interfacial stress gradient in the Ti layer rapidly rose as the Al layer was insufficient to accommodate the deformation of Ti. During the later deformation stage, collective effects of dislocation motion and geometrically necessary dislocation (GND) accumulation in the Al layer determined the evolution of interfacial stress gradients. The maximum interfacial stress gradient is below 0.4 MPa/μm in Ti layers, with a constant range width of 35 μm independent of the macroscopic strain. The present study therefore opens a new window to local stress modification using incompatible component deformation, which is instructive for the design and fabrication of high-performance layered metals.

High-energy SR-XRF Imaging of Cesium and Trace Elements in Mouse Kidneys: Short Communication.

For understanding trace element dynamics in tissues, methods for analyzing elemental distribution and localization without destroying tissue structures and cell arrangements are desired. Synchrotron radiation X-ray fluorescence (SR-XRF) analysis is one of the non-destructive and multi-element simultaneous analyses. The kidney is the major excretion pathway of cesium (Cs) taken into the body, and an understanding of cesium distribution in the kidney would be useful for establishing technology to facilitate the excretion of radioactive Cs from the body due to nuclear disasters. In the present study, the distribution of cesium and trace elements, such as iron (Fe) and zinc (Zn), corresponding to the kidney structure was examined in Cs-administered mice by SR-XRF imaging with high-energy excitation X-rays (40keV). By beam scanning with a 200-µm square beam, clear Cs images corresponding to the renal layer structure were obtained for the renal specimen at the early phase after Cs administration with the mean renal Cs concentration of 24.1 ± 3.2μg/g. Cs was distributed mainly in the medulla and the outer stripe of the outer medulla located in the center area of the kidney. Unlike the Cs distribution, endogenous Fe and Zn tended to be lower in the medulla than in the outer stripe of the outer medulla and the cortex. This method is effective for analyzing Cs distribution because it can simultaneously analyze the distribution of endogenous trace elements.

Microstructure gradients across the white etching and transition layers of a heavy haul pearlitic steel

This study delves into the frequent surface cracking observed in severely damaged pearlitic carbon steel rails, a phenomenon often attributed to the challenging characteristics of the white etching layer (WEL) formed during railway operations. To explore this issue, a severely damaged rail cross-section featuring a substantial WEL layer measuring 600 μm in depth was analyzed. The WEL's size was initially determined through optical microscopy and characterized via nano-hardness testing, which revealed an impressive hardness of up to 12 GPa. High-energy synchrotron X-ray diffraction (HESXRD) analysis was employed to uncover the crystalline structure diversity gradient that resulted from railway use. The results unveiled that cumulative high-temperature surface damage leads to the formation of both the WEL and a transitional layer. Within this transitional layer, a gradual reduction in retained austenite is observed, coupled with an increase in the presence of cementite and ferrite as one approaches the base metal. Remarkably, very shallow depths from the surface display tempered martensite characteristics, characterized by high nanohardness, lower dislocation density, and an initially smaller, then increasing austenite fraction. The use of site-resolved synchrotron radiation diffraction at different depths from the surface to the interior of the damaged rail cross-section allowed a unique insight into the phase transformations, microstrain developments, and compositional evolution.

X-ray-Sensitive Doped CaF2-Based MRI Contrast Agents for Local Radiation Dose Measurement.

Ionizing radiation has become widely used in medicine, with application in diagnostic techniques, such as computed tomography (CT) and radiation therapy (RT), where X-rays are used to diagnose and treat tumors. The X-rays used in CT and, in particular, in RT can have harmful side effects; hence, an accurate determination of the delivered radiation dose is of utmost importance to minimize any damage to healthy tissues. For this, medical specialists mostly rely on theoretical predictions of the delivered dose or external measurements of the dose. To extend the practical use of ionizing radiation-based medical techniques, such as magnetic resonance imaging (MRI)-guided RT, a more precise measurement of the internal radiation dose internally is required. In this work, a novel approach is presented to measure dose in liquids for potential future in vivo applications. The strategy relies on MRI contrast agents (CAs) that provide a dose-sensitive signal. The demonstrated materials are (citrate-capped) CaF2 nanoparticles (NPs) doped with Eu3+ or Fe2+/Fe3+ ions. Free electrons generated by ionizing radiation allow the reduction of Eu3+, which produces a very small contrast in MRI, to Eu2+, which induces a strong contrast. Oxidative species generated by high-energy X-rays can be measured indirectly using Fe2+ because it oxidizes to Fe3+, increasing the contrast in MRI. Notably, in the results, a strong increase in the proton relaxation rates is observed for the Eu3+-doped NPs at 40 kV. At 6 MV, a significant increase in proton relaxation rates is observed using CaF2 NPs doped with Fe2+/Fe3+ after irradiation. The presented concept shows great promise for use in the clinic to measure in vivo local ionizing radiation dose, as these CAs can be intravenously injected in a saline solution.

Inorganic metal oxide material BaSiO3:Eu2+ for convenient 3D X-ray imaging

X-ray storage phosphors are found wide-ranging applications in medical diagnosis, nondestructive testing and X-ray imaging. However, designing X-ray storage phosphors with high electron storage capacity still poses a daunting challenge. In this study, we designed a fluorescent powder based on Eu2+-doped BaSiO3, demonstrating excellent optical information storage characteristic. Under high-energy X-ray filling, shallow traps exhibit low electron capacity and only produce weak afterglow, which greatly helps to minimize the impact of afterglow on the image quality during X-ray imaging. In addition, the deep traps at 1.01 eV filled with high-energy X-ray allow the material to store information for a long time. The crystal structure, photoluminescence (PL) and thermoluminescence (TL) spectra were studied systematically. The electron trapping properties of the material were analyzed using TL spectroscopy. Finally, we fabricated a flexible film with phosphors, the flexible film has been utilized to demonstrate high-quality real-time X-ray imaging and achieve time-delayed X-ray imaging of curved objects, such as flexible circuit boards.

The high energy X-ray probe (HEX-P): instrument and mission profile

The High Energy X-ray Probe (HEX-P) is a proposed NASA probe-class mission that combines the power of high angular resolution with a broad X-ray bandpass to provide the necessary leap in capabilities to address the important astrophysical questions of the next decade. HEX-P achieves breakthrough performance by combining technologies developed by experienced international partners. To meet the science goals, the payload consists of a suite of co-aligned X-ray telescopes designed to cover the 0.2–80 keV bandpass. The High Energy Telescope (HET) has an effective bandpass of 2–80 keV, and the Low Energy Telescope (LET) has an effective bandpass of 0.2–20 keV. HEX-P will be launched into L1 to enable high observing efficiency, and the combination of bandpass and high observing efficiency delivers a powerful platform for broad science to serve a wide community. The baseline mission is 5 years, with 30% of the observing time dedicated to the PI-led program and 70% to a General Observer (GO) program. The General Observer program will be executed along with the PI-led program.

Structural characteristics of Zn-MOFs and derived zinc oxide by X-ray diffraction peak analysis fabricated by mechanical and hydrothermal methods

In this work, the Zn based MOFs were synthesized from cyanoguanidine and zinc acetate source precursors via two hydrothermal methods and high energy ball milling technique and also the free salt and bimetallic samples have been synthesized. Then, the fabricated Zn-MOFs were heat for calcination at 550 °C for 110 min. The synthesized nanostructures were examined by XRD, SEM and FTIR analysis to gain insight about structure, morphology and functional groups properties. The results confirm that it is possible to prepare Zn MOFs using high energy ball milling methods. Besides, the fabricated MOF and complex structures can be converted to porous zinc oxide (ZnO) by a simple thermal annealing in air. Then, the line broadening of ZnO from mechanochemical and hydrothermal methods was showed due to the small crystallite size and lattice strain. The broadening was studied by the Scherrer formula and Williamson Hall (UDM, USDM, UDEDM) and Size-strain plot techniques. In addition, undesirable phases may affect the synthesized part during thermal cycles. We demonstrate the potential of using high-energy X-ray diffraction for detailed analysis of minority phases in ZnO-derived components.

Evolution of texture and intergranular stresses of αZr and minority phases in Zr-2.5Nb pressure tube through synchrotron X-ray diffraction

This study investigates the impact of different processing steps on the crystallographic texture evolution of αZr and minority phases βZr and ωZr, and intergranular stresses as a function of grain orientation in a Zr2.5Nb pressure tube. This was done by analysis of diffraction data recorded in the 1-ID line of the Advanced Photon Source for high energy X-Rays (∼80 Kev) in transmission geometry on three samples with different processing conditions: extruded, cold rolled and after autoclaving. The crystallographic texture of both αZr and βZr phases changes slightly after cold rolling, with the Burgers orientation relationship between the two phases remaining intact. The texture of βZr and ωZr shows that βZr decomposition during thermal treatment is sensitive to grain orientation. A new method was proposed to obtain the orientation dependence of the intergranular stresses from the experimental pole figures. Intergranular stresses in αZr grains were low after extrusion, but rolling significantly increased them, with values with magnitude as higher as 350 MPa and a strong dependence on grain orientation. The autoclaving treatment leads to important stress relaxation, but the dependence on grain orientation remains. The βZr phase grains exhibit significant intergranular strains in both extruded and cold-rolled conditions; the hydrostatic part was associated to the presence of Nb in solid solution, with content of ∼20 % and an orientation dependence of approximately ±1 at%. The deviatoric strain was attributed to intergranular stresses, with stresses below 80 MPa for the extruded sample and ranging from −600 to 400 MPa after cold rolling.

XFEL structure of carbonic anhydrase II: a comparative study of XFEL, NMR, X-ray and neutron structures.

The combination of X-ray free-electron lasers (XFELs) with serial femtosecond crystallography represents cutting-edge technology in structural biology, allowing the study of enzyme reactions and dynamics in real time through the generation of `molecular movies'. This technology combines short and precise high-energy X-ray exposure to a stream of protein microcrystals. Here, the XFEL structure of carbonic anhydrase II, a ubiquitous enzyme responsible for the interconversion of CO2 and bicarbonate, is reported, and is compared with previously reported NMR and synchrotron X-ray and neutron single-crystal structures.

Understanding the asymmetric orientations and stress states in polycrystalline NiTi SMA by in-situ synchrotron-based high-energy X-ray diffraction

The stress-induced martensite transformations (SIMTs) dramatically affect the recoverable strain and mechanical response of polycrystalline NiTi. An in-depth understanding of the propagation manner and orientation preference of SIMTs is therefore crucial. In this work, we present a unique asymmetric anisotropy of SIMTs and lattice strains induced by Lüders-type deformation in polycrystalline NiTi, achieved through a combination of in-situ synchrotron X-ray diffraction and uniaxial tensile loading and unloading experiments. Our experimental findings reveal that in polycrystalline NiTi under uniaxial deformation, the asymmetry of SIMTs is attributed to the inhomogeneous strain field caused by the Lüders-type mechanism. The asymmetrical SIMT starts with the forward Lüder band and disappears along with the backward Lüder band. The austenite with the favored orientation of ⟨110⟩A//loading direction (LD) transformed and recovered back at a higher rate compared to other orientations during both loading and unloading.

Improvement of high energy X-ray optical performance of W/Si supermirror by optimizing interface compounds using ultra-thin buffer layer

The high energy spectral properties of X-ray supermirrors are governed mainly by the interface diffusion and compound formation at the interfaces. Using ion beam sputtering technique, a set of W/Si periodic multilayers with C buffer layer (BL) and without C BL have been prepared and the effect of BL has been studied by grazing incidence specular X-ray reflectivity, diffused X-ray scattering and X-ray photoelectron spectroscopy. Using C BL at the W-on-Si interfaces, reduction of interface diffusion and minimization of WSix formation at the interfaces has been observed though signature of carbide formation has been noticed. Using the results an interface diffusion model has been proposed explaining the effect of C BL. Block method of X-ray supermirror design has been effectively used for reducing the number of layers of W/Si supermirror targeting the improvement of the performance. Finally, 36-layer W/Si supermirror with C BL and without C BL have been fabricated and the performance evaluated by reflectivity measurement using 25 keV synchrotron X-rays and cross sectional TEM measurements. This study has both technological implication in X-ray optical devices and also offers atomistic insight into the mechanism of improvement of the interface quality by application of ultra-thin buffer layer.