Related papers: Ab Initio Molecular Dynamics calculations on NO ox…
Ultrawide bandgap semiconductor $\beta$-Ga2O3 holds extensive potential for applications in high-radiation environments. One of the primary challenges in its practical application is unveiling the mechanisms of surface irradiation damage…
Different hypotheses have been proposed to explain the mechanism for the extremely low friction coefficient of carbon coatings and its undesired dependence on air humidity. A decisive atomistic insight is still lacking because of the…
We derive a formula, useful for first-principles calculations, which relates the free energy of an oxide/metal interface to the free energies of surfaces and the work of separation of the interface. We distinguish the latter {\it…
Due to the development of efficient algorithms and the improvement of computer power it is now possible to map out potential energy surfaces (PES) of reactions at surfaces in great detail. This achievement has been accompanied by an…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…
The static and dynamic structure of liquid Al is studied using the orbital free ab-initio molecular dynamics method. Two thermodynamic states along the coexistence line are considered, namely T = 943 K and 1323 K for which X-ray and neutron…
Geometrical frustration and spin-orbit coupling effect together play vital role to influence properties in pyrochlore based iridium oxides. Here we have investigated detailed structural, magnetic, thermodynamic and transport properties of…
Aluminium oxide (AlO$_\mathrm{x}$) tunnel junctions are important components in a range of nanoelectric devices including superconducting qubits where they can be used as Josephson junctions. While many improvements in the reproducibility…
Nonadiabatic effects that arise from the concerted motion of electrons and atoms at comparable energy and time scales are omnipresent in thermal and light-driven chemistry at metal surfaces. Excited (hot) electrons can measurably affect…
The effect of thermal annealing on wurtzite ZnO, terminated by two surfaces, (0 0 0 $\bar 1$) (which is oxygen-terminated) and (0 0 0 1) (which is Zn-terminated), is investigated via molecular dynamics simulation using reactive force field…
This paper presents a new chemical kinetic model developed for the simulation of auto-ignition and combustion of engine surrogate fuel mixtures sensitized by the presence of NOx. The chemical mechanism is based on the PRF auto-ignition…
Quantum molecular dynamic simulations are introduced to study the shock compressed oxygen. The principal Hugoniot points derived from the equation of state agree well with the available experimental data. With the increase of pressure,…
Cold collisions of $^{14}$N$^{16}$O molecules in the $^{2}\Pi_{1/2}$ ground state, subject to electric and magnetic fields, are investigated. It is found that elastic collision rates significantly exceed state-changing inelastic rates only…
Using the isothermal molecular dynamics (MD), coalescence/sintering of Au nanoparticles (NPs) was simulated by employing the Nose-Hoover thermostat. The MD simulation was realized by using the well-known open program LAMMPS, its version for…
We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…
Experiments [1] have shown that auto-kirigami structures can grow on the surface of graphene because the graphene-graphene adhesion energy is greater than the graphene-substrate interaction. In this work molecular dynamics (MD) simulations…
A novel gas-phase molecular scattering study is reported for O$_{2}\negthinspace^{-}$ colliding with CO$_{2}$ for impact energies ranging from 50 to 950 eV. The absolute total electron detachment, relative total and partial ionization cross…
We employ a multiscale modeling approach to study the surface structure and composition of a Pd(100) model catalyst in reactive environments. Under gas phase conditions representative of technological CO oxidation (~1 atm, 300-600 K) we…
We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…