Related papers: First-principles study on segregation of ternary a…
The interface between FePt--L1$_0$ and MgO(001) alloys has been studied using density functional calculations. Because the stacking of the face-centered tetragonal L1$_0$ phase is formed by alternating Fe and Pt planes, both the Fe- and…
Segregation of impurities to grain boundaries plays an important role in both the stability and macroscopic behavior of polycrystalline materials. The research objective in this work is to better characterize the energetics and length…
The integration of high-k dielectrics with two-dimensional (2D) semiconductors is a critical step towards high-performance nanoelectronics, which however remains challenging due to high density of interface states and the damage to the…
NiCoCr middle-entropy alloy is known for its exceptional strength at both low and elevated operating temperatures. Mechanical properties of NiCoCr-based alloys are affected by certain features of the energy landscape, such as the energy…
Magnesium (Mg) alloys have emerged as promising materials due to their low density and high strength-to-weight ratio, offering a wide range of applications across multiple industries. Nevertheless, the inherent brittleness of Mg alloys…
We employ first principles total energy and phonon calculations to address the structure and stability of Al$_2$Fe. This structure, which is reported as stable in the assessed Al-Fe phase diagram, is distinguished by an unusually low…
Single-Dirac-cone topological insulators (TI) are the first experimentally discovered class of three dimensional topologically ordered electronic systems, and feature robust, massless spin-helical conducting surface states that appear at…
We investigate numerically using the bond--fluctuation model the adsorption of a random AB--copolymer at the interface between two solvents. From our results we infer several scaling relations: the radius of gyration of the copolymer in the…
In this communication, we report results of a high resolution sputter depth profiling analysis of a stack of 16 alternating MgO and ZnO nanolayers grown by atomic layer deposition (ALD) with thickness of ~5.5 nm per layer. We used an…
We report the first extragalactic detection of the neutral carbon [CI] 3P2-3P1 fine structure line at 809 GHz. The line was observed towards M82 simultaneously with the 3P1-3P0 line at 492 GHz, providing a precise measurement of the…
The polar discontinuity at the SrTiO3/LaAlO3 interface (STO/LAO) can in principle sustain an electron density of 3.3E14 cm-2 (0.5 electrons per unit cell). However, experimentally observed densities are more than an order of magnitude…
Atmospheric convection behaves differently in hydrogen-rich atmospheres compared to higher mean molecular weight atmospheres due to compositional gradients of tracers. Previous 1D studies predict that when a condensible tracer exceeds a…
Atomically flat interfaces between ternary oxides have chemically different variants, depending on the terminating lattice planes of both oxides. Electronic properties change with the interface termination which affects, for instance,…
We present the evidence of the low defect density at Ge/GeO$_2$ interfaces in terms of first-principles total energy calculations. The energy advantages of the atom emission from the Ge/GeO$_2$ interface to release the stress due to the…
A correlative approach is employed to simultaneously assess structure and chemistry of (carbide and boride) precipitates in a set of novel Co/Ni-base superalloys. Structure is derived from electron backscatter diffraction (EBSD) with…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
The article addresses the possibility of alloy elements in MnBi which may modify the thermodynamic stability of the NiAs-type structure without significantly degrading the magnetic properties. The addition of small amounts of Rh and Mn…
We have investigated the initial growth of Fe on GaAs(110) by means of density functional theory. In contrast to the conventionally used (001)-surface the (110)-surface does not reconstruct. Therefore, a flat interface and small diffusion…
High-quality dielectric-semiconductor interfaces are critical for reliable high-performance transistors. We report the in-situ metalorganic chemical vapor deposition (MOCVD) of Al$_2$O$_3$ on $\beta$-Ga$_2$O$_3$ as a potentially better…
The interactions between chemical phase fields and structural defects play a key role in the properties of alloys. We illustrate the importance of these interactions in driven alloys, where defects are continuously being created, with…