Related papers: Interdiffusion of Ni-Al multilayers: a continuum a…
The results of experiments performed to investigate the Ni+Al, Ni+Ni, Ni+Ag reactions at 30 MeV/nucleon are presented. From the study of dissipative midperipheral collisions, it has been possible to detect events in which Intermediate Mass…
The mechanism underlying the long-range interstitial migration of nonequilibrium impurity interstitial species is used to simulate arsenic redistribution in ion implantation. An excellent agreement of the calculated arsenic concentration…
Premelting at the ice-polymer interfaces, in which a quasi-liquid layer (QLL) forms below the melting point, is strongly influenced by polymer surface chemistry; however, the molecular-scale mechanisms underlying these effects remain poorly…
A series of density functional theory (DFT) simulations was performed to investigate the approach, contact, and subsequent separation of two atomically flat surfaces consisting of different materials. Aluminum (Al) and titanium nitride…
Calibration of the uncertain Arrhenius diffusion parameters for quantifying mixing rates in Zr-Al nanolaminate foils was performed in a Bayesian setting [Vohra et al., 2014]. The parameters were inferred in a low temperature regime…
The bulk and surface dynamics of Cu50Zr50 metallic glass were studied using classical molecular dynamics (MD) simulations. As the alloy undergoes cooling, it passes through liquid, supercooled, and glassy states. While bulk dynamics showed…
Diffusion mechanism of beryllium in gallium nitride was investigated by analyzing temperature-dependent diffusion profiles from an infinite source. Beryllium atoms were implanted into a high structural quality gallium nitride layer…
The effects of the finite size of the simulation box in equilibrium molecular dynamics simulations are investigated for prototypical superionic conductors of different types, namely the fluorite-structure materials PbF2, CaF2, and UO2…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are…
Probing the anomalous nanoscale intermixing using molecular dynamics (MD) simulations in Pt/Ti bilayer we reveal the superdiffusive nature of interfacial atomic transport. It is shown that the Pt atoms undergo anomalous atomic transport…
Mg$_3$Sb$_2$ is a promising thermoelectric material that consists of nontoxic and earth-abundant elements. We investigate metallic-atom diffusion in Mg$_3$Sb$_2$ by calculating the defect formation energy and the diffusion energy barrier…
Atomistic simulations are used to study linear complexion formation at dislocations in a body-centered cubic Fe-Ni alloy. Driven by Ni segregation, precipitation of the metastable B2-FeNi and stable L10-FeNi phases occurs along the…
The particle emission at intermediate velocities in mass asymmetric reactions is studied within the framework of classical molecular dynamics. Two reactions in the Fermi energy domain were modelized, $^{58}$Ni+C and $^{58}$Ni+Au at 34.5…
It is established that liquid metals exhibit surface layering at the liquid-vapor interface, while dielectric simple systems, like those interacting through Lennard-Jones potentials, show a monotonic decay from the liquid density to that of…
In this paper the problem of determination of the diffusion coefficients in a ternary multiphase system is discussed. In the literature there is a lack of data concerning the approximation method which allows to determine diffusion…
Microalloying elements tend to segregate to the matrix-precipitate phase boundaries to reduce the interfacial energy. The segregation mechanism is emerging as a novel design strategy for developing precipitation-hardened alloys with…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
A dynamical stability analysis is performed for Ni+Ni central collision at intermediate energies, showing that in chemical, thermal and dynamical equilibriums are reached at an early stage of system evolution. This is obtained by computing…
Sliding of two-dimensional materials is critical for their application as solid lubricants for space, and also relevant for strain engineering and device fabrication. Dopants such as Ni surprisingly improve lubrication in MoS$_2$, despite…