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A collision-based hybrid method for the discrete ordinates approximation of the multigroup neutron transport equation is developed for two-dimensional time-dependent problems. At each time step, this algorithm splits the neutron transport…
Two-dimensional (2D) magnetic oxides are increasingly studied for their multifunctional potential in fields like spintronics, optoelectronics, and energy conversion. In this research, we conduct a detailed first-principles study of pure…
Phase diagram of solid solutions of antiferroelectric and ferroelectric materials like PbZr$_{1-x}$Ti$_x$O$_3$ (PZT), Rb$_x$(NH$_4$)$_{1-x}$H$_2$PO$% _4$ (RADP) is calculated at the region $x\leq 0.1$. Antiferroelectric and ferroelectric…
Achieving long-range ferrimagnetic order in purely organic systems remains a major challenge in molecular magnetism. Here we report the synthesis and characterization of heterospin-coupling motifs, formed by covalently linking spin-1/2 and…
The parameters of many-body potentials for Co, Nb and Zr metals, based on the embedded-atom method, have been systematically derived. The analytical potential scheme allows us to reproduce correctly the cohesive energies and structural…
In strongly correlated systems the strength of Coulomb interactions between electrons, relative to their kinetic energy, plays a central role in determining their emergent quantum mechanical phases. We perform resonant x-ray scattering on…
Coherent Control techniques are computationally applied to cold (1mK < T < 1 K) and ultracold (T < 1 microK) Ne*(3s,3P2) + Ar(1S0) collisions. We show that by using various initial superpositions of the Ne*(3s,3P2) M = {-2,-1,0,1,2} Zeeman…
Quantitative predictions of the release of volatile radiocontaminants of ruthenium (Ru) in the environment from either nuclear power plants (NPP) or fuel recycling accidents present significant uncertainties while estimated by severe…
One of the main degradation mechanisms of the zirconium alloys used in nuclear reactors is hydrogen embrittlement and hydride formation. The formation of zirconium hydrides is accompanied by a transformation strain, the effects of which on…
In this work, we report the combined effect of donor (Nd) and acceptor (Li) co-doping at the Zn-site of ZnO ceramics on structural, microstructural and dielectric properties. Combining experimental observations with DFT based theoretical…
Ferroelectric control of altermagnetism in momentum space has been studied widely, while the control of magnetism in real space of altermagnets are still rare. We present a design rule to identify multiferroicity in n=2 Ruddlesden-Popper…
In materials science, it is often assumed that ground state crystal structures predicted by density functional theory are the easiest polymorphs to synthesize. Ternary nitride materials, with many possible metastable polymorphs, provide a…
Nitrogen reduction reaction (NRR) which converts nitrogen (N2) to ammonia (NH3) normally requires harsh conditions to break the bound nitrogen bond. Herein, via first-principles calculation we reveal that a superior NRR catalytic activity…
In the context of the development of NMR Fermi contact shift calculations for assisting structural characterization of battery materials, we propose an accurate, efficient, and robust approach based on the use of an all electron method. The…
The hybrid nanostructures of nitrogen doped carbon materials and nonprecious transition metals are among the most promising electrocatalysts to replace noble metal catalysts for renewable energy applications. However, the fundamental…
Two-dimensional (2D) crystals, such as graphene, hexagonal boron nitride and transitional metal dichalcogenides, have attracted tremendous amount of attention over the past decade due to their extraordinary thermal, electrical and optical…
The search for earth abundant, efficient and stable electrocatalysts that can enable the chemical reduction of CO2 to value-added chemicals and fuels at an industrially relevant scale, is a high priority for the development of a global…
Acquiring quantitative information on charge transfer (CT) dynamics at the nanoscale remains an important scientific challenge. In particular, CT processes in single molecules at surfaces needs to be investigated to be properly controlled…
In this article, a novel combined aerial cooperative tethered carrying and path planning framework is introduced with a special focus on applications in confined environments. The proposed work is aiming towards solving the path planning…
Synthetic methods to control the structure of materials at sub-micron scales are typically based on the self-assembly of structural building blocks with precise size and morphology. On the other hand, many living systems can generate…