Effects of aluminum diffusion on the adhesive behavior of the Ni(111)/Cr2O3(0001) interface: First principle study

AbstractDensity functional theory was employed to investigate the structure and properties of Ni/Cr2O3 and Ni/Al2O3/Cr2O3. The O-terminated Ni(111)/Cr2O3(0001) interface was firstly found to be the most stable configuration. Based on this construction, the effects of the Al diffusion at the Ni/Cr2O3 interface were further studied. The results of total energies indicate that Al atoms originating from Ni slab prefer to diffuse into Cr2O3 slab through the interface, resulting in the formation of alumina at the Ni/Cr2O3 interface. Due to the presence of Al atoms, there was an amazing increase in the work of adhesion, whereas the Ni/Al2O3/Cr2O3 interface showed the strongest stability. Moreover, this calculated work well agrees with the reported experimental results

lncRNA profile study reveals the mRNAs and lncRNAs associated with docetaxel resistance in breast cancer cells

Abstract Resistance to adjuvant systemic treatment, including taxanes (docetaxel and paclitaxel) is a major clinical problem for breast cancer patients. lncRNAs (long non-coding RNAs) are non-coding transcripts, which have recently emerged as important players in a variety of biological processes, including cancer development and chemotherapy resistance. However, the contribution of lncRNAs to docetaxel resistance in breast cancer and the relationship between lncRNAs and taxane-resistance genes are still unclear. Here, we performed comprehensive RNA sequencing and analyses on two docetaxel-resistant breast cancer cell lines (MCF7-RES and MDA-RES) and their docetaxel-sensitive parental cell lines. We identified protein coding genes and pathways that may contribute to docetaxel resistance. More importantly, we identified lncRNAs that were consistently up-regulated or down-regulated in both the MCF7-RES and MDA-RES cells. The co-expression network and location analyses pinpointed four overexpressed lncRNAs located within or near the ABCB1 (ATP-binding cassette subfamily B member 1) locus, which might up-regulate the expression of ABCB1. We also identified the lncRNA EPB41L4A-AS2 (EPB41L4A Antisense RNA 2) as a potential biomarker for docetaxel sensitivity. These findings have improved our understanding of the mechanisms underlying docetaxel resistance in breast cancer and have provided potential biomarkers to predict the response to docetaxel in breast cancer patients

Heteroepitaxy of La2O3La_2O_3 and La2−xYxO3La_{2-x}Y_xO_3 on GaAs (111)A by Atomic Layer Deposition: Achieving Low Interface Trap Density

GaAs metal–oxide–semiconductor devices historically suffer from Fermi-level pinning, which is mainly due to the high trap density of states at the oxide/GaAs interface. In this work, we present a new way of passivating the interface trap states by growing an epitaxial layer of high-k dielectric oxide, $La_{2–x}Y_xO_3$, on GaAs(111)A. High-quality epitaxial $La_{2–x}Y_xO_3$ thin films are achieved by an ex situ atomic layer deposition (ALD) process, and GaAs MOS capacitors made from this epitaxial structure show very good interface quality with small frequency dispersion and low interface trap densities $(D_{it})$. In particular, the $La_2O_3$/GaAs interface, which has a lattice mismatch of only 0.04%, shows very low $D_{it}$ in the GaAs bandgap, below $3 × 10^{11} cm^{–2} eV^{–1}$ near the conduction band edge. The $La_2O_3$/GaAs capacitors also show the lowest frequency dispersion of any dielectric on GaAs. This is the first achievement of such low trap densities for oxides on GaAs.Chemistry and Chemical Biolog

Electron band alignment at the interface of (100)InSb with atomic-layer deposited Al2O3

From experiments on internal photoemission of electrons at the (100)InSb/Al2O3 interface, the top of the InSb valence band is found to be 3.05 +/- 0.10 eV below the oxide conduction band and corresponds to a conduction band offset of 2.9 +/- 0.1 eV. These results indicate that the top of valence band in InSb lies energetically at the same level as in GaSb and above the valence bands in InxGa1-xAs (

Composition Optimum Design and Strengthening and Toughening Mechanisms of New Alumina-Forming Austenitic Heat-Resistant Steels

In order to promote the development of ultra-supercritical technology, the optimum composition design of three new alumina-forming austenitic heat-resistant steels, based on Fe–22Cr–25Ni (wt. %), with low cost and excellent performance, and used for 700 °C ultra-supercritical unit was carried out using Thermo-Calc software. A comparison of the mechanical properties presented that with increasing Al content, the plasticity of the system was further improved. Based on the composition system, a systematic investigation regarding the structure stability, thermodynamic properties, and mechanical properties of these new steels was carried out to reveal possible strengthening and toughening mechanisms by employing the first-principles method. Calculation results showed that when Al existed in the Fe–Cr–Ni alloy system as a solid solution, the new structures were stable, especially under high temperature. The solution of Al and Al + Si could increase the value of B/G, namely improving the plasticity of the system, particularly in case of alloying with Al + Si. The inclusion of Si in the Fe–Cr–Ni–Al system was conducive to further improving the plasticity without affecting the strength, which provided references for the subsequent optimum composition design and performance regulation of alumina-forming austenitic heat-resistant steels

The Effects of Co and W on Structural Stability and Mechanical Properties of Austenitic Heat-Resistant Steel Sanicro 25: A First-Principle Study

Sanicro 25 austenitic heat-resistant steel is expected to be used in superheaters and reheaters for ultra-supercritical power plants above 600 °C due to its excellent structural stability and high temperature mechanical properties. In this paper, the effects of Co and W on the structural stability, thermodynamic stability and mechanical properties of Sanicro 25 steel are analyzed by calculating the formation energy, binding energy, Gibbs free energy, elastic constant, Peierls stress and generalized stacking fault energy (GSFE) with first-principles calculation method. By calculating the formation energy, binding energy and Gibbs free energy, it concludes that alloying elements Co and W in Sanicro 25 steel can improve the structural stability and thermodynamic stability. It indicates that W and a small amount of Co can improve the plasticity and ductility of Sanicro 25 steel by calculating the bulk modulus (B), shear modulus (G), Young’s modulus (E), the B/G ratio, Poisson’s ratio and Peierls stress. It is found that when Co and W are far from the stacking fault region, it will promote the formation of partial dislocations and twins in the system, thereby improving its plastic deformation ability and mechanical properties

Acceleration of oxidation process of iron in supercritical water containing dissolved oxygen by the formation of H2O2

To improve fuel use and energy-conversion efficiency and reduce the emission of pollutants, oxygenation is now deemed an effective chemical treatment of water in supercritical and ultra-supercritical power plants. Supercritical water with dissolved oxygen significantly enhances the oxidation rate of steels in the main steam pipeline and super-heater header. However, at the atomic scale, the mechanism of metal oxidation in supercritical water containing dissolved oxygen is unknown and has not been investigated by simulation. In this work, the oxidation of iron in supercritical water containing dissolved oxygen is studied by ab initio molecular dynamics and first principles calculations. The results indicate that dissolved oxygen in supercritical water dramatically accelerates the oxidation of iron. With the help of oxygen, the decomposition of water occurs on the iron surface, thereby producing more iron oxides and iron hydroxides. Additionally, hydrogen peroxide (H2O2) forms as an intermediate product, instantaneously decomposing to form iron hydroxides, and this is another reason for the enhancement in the oxidation of steel by supercritical water containing dissolved oxygen. Based on the results from ab initio molecular dynamics, we develop herein typical models of water molecules and oxygen molecules reacting directly on the iron surface and then carry out first-principles calculations. The results show that water decomposes on the iron surface only with the assistance of adjacent oxygen molecules and in the absence of surrounding water molecules. This investigation deepens our understanding of the oxidation mechanism of metal in supercritical water containing dissolved oxygen. The ideas and methods implemented in this work can also be used to study other materials exposed to supercritical water involving oxygen

GaAs Enhancement-Mode NMOSFETs Enabled by Atomic Layer Epitaxial La1.8Y0.2O3 as Dielectric

We demonstrate high-performance enhancement-mode (E-mode) GaAs NMOSFETs with an epitaxial gate dielectric layer of La1.8Y0.2O3 grown by atomic layer epitaxy (ALE) on GaAs(111) A substrates. A 0.5-mu m-gate-length device has a record-high maximum drain current of 336 mA/mm for surface-channel E-mode GaAs NMOSFETs, a peak intrinsic transconductance of 210 mS/mm, a subthreshold swing of 97 mV/dec, and an I-ON/I-OFF ratio larger than 10(7). The thermal stability of the single-crystalline La1.8Y0.2O3-single-crystalline GaAs interface is investigated by capacitance-voltage (C-V) and conductance-voltage (G-V) analysis. High-temperature annealing is found to be effective to reduce D-it

Effect of Boron Addition on the Precipitation Behavior of S31254

To reduce the precipitation of σ phases and to improve the hot workability of S31254 steels, boron has been added into the composition of S31254 to a concentration of 40 ppm. The precipitation behavior was investigated before and after the addition of boron in different S31254 alloys during the compression deformation, and the nose temperature at 950 °C and the phase dissolution temperature at 1074 °C were selected as the measurement temperature. The result showed that more σ phases were precipitated at the grain boundary of S31254 alloys, compared to the boron-added alloy. Meanwhile, the addition of 40 ppm boron into the alloys has obviously prevented the σ phases from the austenitic matrix, and it takes longer time for the precipitation of σ phase at 950 °C. The specific influence factors of boron on the precipitation of σ phases were also further discussed