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To reduce the emission of greenhouse gases by the steel industry, particularly for ironmaking, the production of DRI (Direct Reduced Iron) using hydrogen as the reducing gas instead of carbon monoxide is being considered. In this context,…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
Metallic hydrogen is capable of showing room temperature superconductivity, but its experimental syntheses are extremely hard. Therefore, it is desirable to reduce the synthesis pressure of metallic hydrogen by adding other chemical…
Hydrogen and lithium, along with their compounds, are crucial materials for nuclear fusion research. High-pressure studies have revealed intricate structural transitions in all these materials. However, research on lithium hydrides beyond…
Since pivotal experimental discovery of the near-room-temperature superconductivity (NRTS) in highly-compressed sulphur hydride by Drozdov et al (2015 Nature 525 73-76), more than a dozen of binary and of ternary hydrogen-rich phases…
The dissociative chemisorption of molecular nitrogen on clean lanthanide surfaces at ambient temperature and low pressure is explored. In-situ conductance measurements track the conversion from the lanthanide metals to the insulating…
Critical temperature, $T_c$, and the transition width, $\Delta$$T_c$, are two primary parameters of the superconducting transition. The latter parameter reflects the superconducting state disturbance originating from the thermodynamic…
Group 4 transition metal nitride (TMN) nanoparticles (NPs) display strong plasmonic responses in the visible and near-infrared regimes, exhibit high melting points and significant chemical stability and thus are potential earth-abundant…
In this paper, we report results of the first studies on the thermoelectric power (TEP) of the magnetic heusler alloy Ni$_{2.19}$Mn$_{0.81}$Ga. We explain the observed temperature dependence of the TEP in terms of the crystal field (CF)…
The discovery of near-room temperature superconductivity in the lanthanum hydride LaH$_{10}$ has revolutionized this field of research. However, the need to use diamond anvils for the synthesis of such superconductors severely limits the…
Motivated by frequently reported deviations from stoichiometry in cubic transition metal nitride (TMNx) thin films, the effect of N-vacancy concentration on the elastic properties of cubic TiNx, ZrNx, VNx, NbNx, and MoNx (0.72<x<1.00) is…
Knowledge of the behavior of hydrogen in metal hydrides is the key for understanding their electronic properties. So far, no experimental methods exist to access these properties beyond 100 GPa, where high-Tc superconductivity emerges.…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
Niobium provides the basis for all superconducting radio frequency (SRF) cavities in use, however, hydrogen is readily absorbed by niobium during cavity fabrication and subsequent niobium hydride precipitation when cooled to cryogenic…
Two-dimensional transition metal carbides and nitrides (MXenes) are an emerging class of atomically-thin superconductors, whose characteristics are highly prone to tailoring by surface functionalization. Here we explore the use of hydrogen…
Ammoniation in metal borohydrides (MBs) with the form $\mathcal{M}$(BH$_4$)$_x$ has been shown to lower their decomposition temperatures with $\mathcal{M}$ of low electronegativity ($\chi_p \lesssim 1.6$), but raise it for high-$\chi_p$ MBs…
The microstructural development in H13 tool steel upon nitriding by an ion beam process was investigated. The nitriding experiments were performed at a relatively low temperature of about 400\deg C and at constant ion beam energy (400 eV)…
High entropy metal nitrides are an important material class in a variety of applications, and the role of nitrogen vacancies is of great importance for understanding their stability and mechanical properties. We study six different high…
Nucleation and its mechanism of diamond on titanium substrates under very low pressure was studied using hot-filament chemical vapor deposition. Very high nucleation rates and densities (10^8-10^{10} cm^{-2}) were obtained under 1 torr,…
A possibility of high, room-temperature superconductivity was predicted for metallic hydrogen in the 1960s. However, metallization and superconductivity of hydrogen are yet to be unambiguously demonstrated in the laboratory and may require…