Related papers: Carbon-induced ionocovalence in MgH2 storage mater…
Hydrogen is widely regarded as a cornerstone of future low-carbon energy technologies, yet the lack of safe, efficient, and reversible solid-state storage materials remains a major barrier to its large-scale deployment. Although porous…
Magnesium dihydride ($\mgh$) stores 7.7 weight % hydrogen, but it suffers from a high thermodynamic stability and slow (de)hydrogenation kinetics. Alloying Mg with lightweight transition metals (TM = Sc, Ti, V, Cr) aims at improving the…
An H atom inserted into hydrogen monolayer on the Si(100)-2x1 surface has been studied using the density functional theory. Hydrogen-induced defects were considered in their neutral, negative, and positive charge states. It was found that…
This study employed hybrid Monte Carlo Molecular Dynamics simulations to investigate the short-range ordering behavior of Ni-based superalloys doped with boron or carbon. The simulations revealed that both boron and carbon dissociated from…
The segregation and ordering behavior of light interstitials (B, C, and N) in Cr30-Ni is examined, as these elements are critical for grain boundary stability and high-temperature mechanical performance in Ni-based superalloys. Using Monte…
We study the low temperature phase behavior of hydrogen within a bundle of carbon nanotubes. Because the carbon environment weakens the attraction between molecules within the same interstitial channel (IC), the ground state of the…
The recent progress in the field of hydrogen storage in carbon and boron nitride nanostructures has been summarized. Carbon and boron nitride nanostructures are considered advantageous in this prospect due to their lightweight and high…
Improving hydrogen storage density is essential for reducing the extreme conditions required in applications such as nuclear fusion. However, the recognition of metallic hydrogen as the "Holy Grail" of high-pressure science highlights the…
We have investigated the impact of covalent hybridization on martensitic structure and magnetic properties of Ni50Mn5+xGa35-xCu10 shape memory alloys. We found that the lattice distortion ((c-a)/a) of L10 martensite monotonously changes…
Magnetocaloric cooling offers the potential to improve the efficiency of refrigeration devices and hence cut the significant CO2 emissions associated with cooling processes. A critical issue in deployment of this technology is the…
Borophene, the boron atom analogue to graphene, being atomic thick have been just recently experimentally fabricated. In this work, we employ first-principles density functional theory calculations to investigate the interaction of Ca, Mg,…
Understanding the sodium-storage mechanism in hard carbon (HC) anodes is crucial for advancing sodium-ion battery (SIB) technology. However, the intrinsic complexity of HC microstructures and their interactions with sodium remain not fully…
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…
High strength steels are susceptible to H-induced failure, which is typically caused by the presence of diffusible H in the microstructure. The diffusivity of H in austenitic steels with fcc crystal structure is slow. The austenitic steels…
In this paper, we reported the structural properties and superconductivity of Mg(B1-xCx)2 compounds. Powder x-ray diffraction results indicate that the samples crystallize in a hexagonal AlB2-type structure. Due to the chemical activity of…
First principles based DFT calculations performed to insight structural and electronic properties of Boron doped Magnesium atom decorated graphene sheet for application of hydrogen storage. The four H2 molecules stably binds magnesium atom…
Ubiquitously found in the Universe, atomic hydrogen represents up to 70% of the neutral gas composition of the Milky Way. As an adatom, hydrogen can physisorb or chemisorb onto interstellar dust grains and icy mantles, thereby contributing…
We investigate the influence of carbon-ion irradiation on the superconducting critical properties of MgB$_2$ thin films. MgB$_2$ films of two thicknesses viz. 400 nm (MB400nm) and 800 nm (MB800nm) were irradiated by 350 keV C ions having a…
We present ab initio results for substitutions in the promising hydrogen-storage material NH3BH3 to lower its hydrogen desorption temperature. Substitutions have already been investigated with significant success recently, but in all cases…
The use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable…