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Hydrogen point defects in silicon still hold unsolved problems, whose disclosure is fundamental for future advances in Si technologies. Among the open issues is the mechanism for the condensation of atomic hydrogen into molecules in Si…
Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically…
Inspired by the wisdom of metallurgists in designing new alloys, the Integrated Computational Materials Engineering (ICME) based design strategy is proposed for development of Si based anodes for Li-ion batteries (LIBs). The strategy starts…
Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…
The dipole force components in nano-sized metal hydrides are quantitatively determined with curvature and x-ray diffraction measurements. Ab-initio density functional theory is used to calculate the dipole components and the symmetry of the…
We have performed cascade genetic algorithm and ab initio atomistic thermodynamics under the framework of first-principles density functional theory to study the (meta-)stability of a wide range of LixNy clusters. We found that hybrid…
Battery interfaces critically influence lithium-metal battery performance through their role in ion diffusion and dendrite formation. However, structural characterization of these interfaces has remained challenging due to limitations in…
The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of Density Functional Theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically -- the clusters having…
Evolutionary crystal structure prediction searches have been employed to explore the ternary Li-F-H system at 300 GPa. Metastable phases were uncovered within the static lattice approximation, with LiF$_3$H$_2$, LiF$_2$H, Li$_3$F$_4$H,…
Controlling nanostructure from molecular, crystal lattice to the electrode level remains as arts in practice, where nucleation and growth of the crystals still require more fundamental understanding and precise control to shape the…
Recent observations have shown that at a certain composition of solid solutions AgCl$_x$Br$_{1-x}$, AgCl-CdCl$_2$, AgBr-CdBr$_2$, of ionic crystals, the electrical conductivity exhibits a value appreciably larger than that of the end…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
High-performance materials rely on small reorganization energies to facilitate both charge separation and charge transport. Here, we performed DFT calculations to predict small reorganization energies of rectangular silicene nanoclusters…
The participation of oxygen or other anionic species in redox activities in cathode materials for lithium and sodium-ion battery systems is known to play a role in governing the useful capacity of these batteries. Directly probing anionic…
Crystal structure search is a long-standing challenge in materials design. We present a dataset of more than 100,000 structural relaxations of potential battery anode materials from randomized structures using density functional theory…
We have developed an effective model to investigate the energetic stability of hydrogenated group-IV nanostructures, followed by validations from first-principles calculations. It is found that the Hamiltonian of X$_{m}$H$_{n}$ (X=C, Si, Ge…
We performed neutron powder diffraction experiments on lithium imide Li2NH, and have proposed a revised crystal structure model. Li2NH has a face-centered cubic structure with a partially occupied hydrogen site. Of the possible crystal…
Enhanced EV market penetration requires durability of the battery with high energy throughput. For long-term cycle stability of silicon-graphite anode capable of high energy density, the reversible redox reactions are crucial. Here, we…
It is well-known that the microstructure of electrodes in lithium-ion batteries strongly affects their performance. Vice versa, the microstructure can exhibit strong changes during the usage of the battery due to aging effects. For a better…
When hydrogen atoms occupy interstitial sites in metal lattices, they form metal hydrides (MHx), whose structural and electronic properties can differ significantly from the host metals. Owing to the small size of hydrogen atom and its…