Related papers: Structural Diversity in Lithium Carbides
Due to its exceptional lithium storage capacity silicon is considered as a promising candidate for anode material in lithium-ion batteries (LIBs). In the present work we demonstrate that methods of the soft X-ray emission spectroscopy…
Through density functional theory and molecular dynamics calculations, we have analysed various metal polyhydrides to understand whether hydrogen is present in its molecular or atomic form - tetrahydrides of Ba,Sr,Ra, Cs and La;…
To assess long-term structural integrity under operational conditions in nuclear reactors, SS 316LN with varying nitrogen content is subjected to thermal aging for 20000 hours at 650{\deg}C. While the annealing twins and heterogeneous grain…
Fast-cooling after sintering or annealing of BiFeO3-BaTiO3 mixed oxide ceramics yields core-shell structures that give excellent functional properties, but their precise phase assemblage and nanostructure remains an open question. By…
We report a comprehensive study of the binary systems of the platinum group metals with the transition metals, using high-throughput first-principles calculations. These computations predict stability of new compounds in 38 binary systems…
We have derived accurate and homogeneous Lithium abundances in 49 main sequence binary systems belonging to the Hyades Open Cluster by using a deconvolution method to determine individual magnitudes and colors for the primary and secondary…
Structural, elastic, electronic properties and the features of inter-atomic bonding in hypothetical Ir-based carbides-antiperovskites Ir3MC (M=Ti, Zr, Nb and Ta), as predicted from first-principles calculations, have been investigated for a…
We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…
We have investigated energies and spectroscopic properties such as lifetimes, $g_J$ factors, and hyperfine structure constants of the neutral atoms P through Mc belonging to Group-15, singly ionized atoms S$^+$ through Lv$^+$ of Group-16…
Advances in lithium-metal anodes have inspired interest in discovery of Li-free cathodes, most of which are natively found in their charged state. This is in contrast to today's commercial lithium-ion battery cathodes, which are more stable…
Metal-organic frameworks (MOFs) have emerged as promising materials for carbon capture applications due to their high CO2 capacities and tunable properties. Amongst the many possible MOFs, metal-substituted compounds based on M-DOBDC and…
Transition-metal borides (TMBs) have long attracted attention of the researchers because of their unique mechanical and electrical properties including superconductivity. We have explored the structural, mechanical, electronic, optical, and…
In the present work we detail how the many-body potential energy landscape of interatomic potentials for carbon can be explored by utilising the nested sampling algorithm, allowing the calculation of their pressure-temperature phase diagram…
Energy storage technologies that can meet the unprecedented demands of a sustainable energy system based on intermittent energy sources require new battery materials. We investigate high ionic conductors, Li$_3$ClO glasses. In the present…
Recently, considerable efforts have been made on research and improvement for Ni-rich lithium-ion batteries to meet the demand from vehicles and grid-level large-scale energy storage. Development of next-generation high-performance…
Sodium-ion batteries are a cost-effective and sustainable alternative to lithium-ion systems for large-scale energy storage. Hard carbon (HC) anodes, composed of disordered graphitic and amorphous domains, offer high capacity but exhibit…
Field induced assembly of reconfigurable structures with complex hierarchical configurations has recently become an area of intense research with the promise for exciting applications in programmable self-assembly and nano/microstructure…
Coulomb plasmas crystallize in a number of physical systems, such as dusty plasmas, neutron star crusts, and white dwarf cores. The crystal structure of the one component and binary plasma has received significant attention in the…
The diversified essential properties of the stage-n graphite alkali-intercalation compounds are thoroughly explored by the first-principles calculations. According to their main features, the lithium and non-lithium materials might be quite…
The structure of the fluid carbon phase in the pressure region of the graphite, diamond, and BC8 solid phase is investigated. We find increasing coordination numbers with an increase in density. From zero to $30$ GPa, the liquid shows a…