Related papers: First principles modelling of magnesium titanium h…
We report spectroscopic results of the \(X^2\Sigma^+(v=2) \rightarrow A^2\Pi_{1/2}(v=1)\) transition in magnesium monofluoride (MgF). Using Doppler-free Laser-Induced Fluorescence (LIF) spectroscopy on the \(X^2\Sigma^+(v=2) \rightarrow…
Interactions of two-dimensional MXene sheets and electron beam of (scanning) transmission electron microscope are studied via first-principles calculations. We simulated the knock-on displacement threshold for Ti$_3$C$_2$ MXene sheet via ab…
Ti has a high affinity for hydrogen and is a typical hydride formers. Ti-hydride are brittle phases which probably cause premature failure of Ti-alloys. Here, we used atom probe tomography and electron microscopy to investigate the hydrogen…
The family of titanium oxide superconductors exhibits many intriguing phenomena comparable to cuprates and iron pnictides/chalcogenides, and thus provides an ideal platform to contrastively study the unconventional pairing mechanism of…
In order to improve the hydrogen storage properties of calcium hydride (CaH2), we have tuned its thermodynamical properties through fluorination. Using ab-initio total energy calculations based on density functional theory, the structural…
Remarkable feature of the phase diagram of sulfur hydrides is a sharp increase in critical temperature from 120K up to200K. This increase is a signature of the structural transition. The study described below is concerned with the nature of…
In this work we have synthesised thin films of MgyNi1-y(Hx) metal and metal hydride with y between 0 and 1. The films are deposited by magnetron co-sputtering of metallic targets of Mg and Ni. Metallic MgyNi1-y films were deposited with…
The appearance of segregated wurtzite Mg$_x$Zn$_{1-x}$O with low Mg content in thin films with $x>0.3$ affected by phase separation, cannot be reliably probed with crystallographic techniques owing to its embedded nanocrystalline…
We report the preparation of Mg$_{1-x}$B$_{2}$ (0$\le$x$\le$0.5) compounds with the nominal compositions. Single phase MgB$_{2}$ was obtained for x=0 sample. For 0$<$x$\le$0.5, MgB$_{4}$ coexists with "MgB$_{2}$" and the amount of MgB$_{4}$…
At 300 K, Y$_{0.9}$Gd$_{0.1}$Fe$_{2}$H$_{x}$ hydrides crystallize sequentially with increasing H concentration in various structures related to a lowering of the cubic MgCu$_{2}$ type structure of the parent alloy: cubic C1, monoclinic M1,…
We have applied a shell model potential developed by fitting first principle results to describe the behavior of the relaxor-ferroelectric PMN-xPT as function of concentration. The solid solution exhibits three regions with different…
We study a newly predicted layered-ternary compound Ti4SiN3 in its {\alpha}- and {\beta}-phases. We calculate their mechanical, electronic and optical properties and then compare these with those of other compounds M4AX3 (M = V, Ti, Ta; A =…
Hydrogen storage remains a key challenge for the development of a sustainable hydrogen energy system, where materials must satisfy requirements on storage capacity, thermodynamics, kinetics, and reversibility. Complex borohydrides are…
Developing an accurate simulation method for the electrochemical stability of solids, as well as understanding the physics related with its accuracy, is critically important for improving the performance of compounds and predicting the…
A theoretical study of the newly identified Ti5Al2C3 belonging to the MAX phases has been performed by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). The energy band…
The chemical bonding within the transition-metal carbide materials MAX phase Ti3AlC2 and MXene Ti3C2Tx is investigated by X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopies. MAX…
MXenes are a family two-dimensional transition metal carbide and nitride materials, which often exhibit very good metallic conductivity and are thus of great interest for applications in, e.g., flexible electronics, electrocatalysis, and…
Ternary hydrides have emerged as the primary focus of the new wave of research into superconducting hydrides. In this work, Mg-Ti-H ternary hydrides are explored under high pressures up to 300 GPa using the prediction method of the particle…
The structural parameters with stability upon Si incorporation and elastic, electronic, thermodynamic and optical properties of Ti3Al1-xSixC2 (0 \leq x \leq 1) are investigated systematically by the plane wave psedudopotential method based…
The Mg-Ni-H switchable mirror system shows a spectacular composition dependence in the hydrogenated state. The optical transmission of a hydrogenated Mg-Ni-H gradient film displays a stripe-like pattern that consists of alternating regions…