相关论文: Structure and diffusion in amorphous aluminium sil…

The mobility of O atoms at very low temperatures is not generally taken into account, despite O diffusion would add to a series of processes leading to the observed rich molecular diversity in space. We present a study of the mobility and…

We present the investigations on atomic dynamics and Li+ diffusion in crystalline and amorphous Li2Si2O5 using quasielastic (QENS) and inelastic neutron scattering (INS) studies supplemented by ab-initio molecular dynamics simulations…

The first--principles density functional molecular dynamics simulations have been carried out to investigate the geometric, the electronic, and the finite temperature properties of pure Li clusters (Li$_{10}$, Li$_{12}$) and Al--doped Li…

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…

The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal…

We use molecular dynamics computer simulations to study the dynamics of amorphous (Na_2O)2(SiO_2). We find that the Na ions move in channels embedded in a SiO_2 matrix. The characteristic distance between these channels gives rise to a…

The quest for hard and tough transparent oxide glasses is at the core of glass science and technology. Aluminosilicate glasses exhibiting nanoscale phase separation emerge as promising candidates for such materials. Nevertheless, proper…

A predictive model for nanoparticle nucleation has not yet been successfully achieved. Classical nucleation theory fails because the atomistic nature of the seed has to be considered since geometrical structure as well as stoichiometry do…

We study the structural properties and the collective microscopic dynamics of atoms in the amorphous metallic alloy $Ni_{33}Zr_{67}$ at the temperature $T=300K$ by molecular dynamics simulations. The calculated equilibrium structural and…

Amorphous silica (a-SiO2) exhibits unique thermo-mechanical behaviors that set it apart from other glasses. However, there is still limited understanding of how this mechanical behavior is related to the atomic structure and to the…

We report on an extensive structural and electrical characterization of under-gate dielectric oxide insulators Al2O3 and HfO2 grown by Atomic Layer Deposition (ALD). We elaborate the ALD growth window for these oxides, finding that the…

The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…

We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…

The solvation of Al and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate aluminum ion formed a stable complex in the finite temperature cluster simulation of…

Icosahedral quasicrystals spontaneously form from the melt in simulations of Al--Cu--Fe alloys. We model the interatomic interactions using oscillating pair potentials tuned to the specific alloy system based on a database of density…

The liquid structure of a glass-forming binary alloy is studied using molecular dynamics simulations. The analysis combines common neighbour analysis with the geometrical approach of Frank and Kasper to establish that the supercooled liquid…

The distribution of Ge-O-Ge and Si-O-Si bond angles alpha in amorphous germania and silica is re-determined on the basis of diffraction experiments. The bond angle alpha joining adjacent tetrahedra is the central parameter of any continuous…

We report on molecular dynamics simulations of the atomic structure and diffusion processes at Al(110)/Si(001) interphase boundary created by simulated vapor deposition of Al(Si) alloy onto Si(001) substrate. An array of parallel misfit…

We present the results of a large scale computer simulation of supercooled silica. We find that at high temperatures the diffusion constants show a non-Arrhenius temperature dependence whereas at low temperature this dependence is also…

Amorphous silica (a-SiO$_2$) is a foundational disordered material for which the thermal transport properties are important for various applications. To accurately model the interatomic interactions in classical molecular dynamics (MD)…