On Relaxation Kinetics in Liquid and Glassy Ag-Cu Metallic Alloy

2002 ◽  
Vol 754 ◽  
Author(s):  
Alexander S. Bakai ◽  
Nikolai P. Lazarev ◽  
Kia L. Ngai
Keyword(s):  
Glass Transition ◽  
Short Range ◽  
Kinetic Properties ◽  
Relaxation Kinetics ◽  
Inherent Structure ◽  
Intermediate Time ◽  
Time Region ◽  
The Mean ◽  
Dynamics Simulations ◽  
Short Time

ABSTRACTMolecular dynamics simulations of structure, thermodynamic and kinetic properties of model metallic AgCu alloy are performed to elucidate its behavior at glass transition. In spite of small variations of inherent structure of the alloy the relaxation kinetics undergo dramatic changes at the glass transition. The time dependences of the mean square displacements and the non-Gaussianity parameter show the signatures of anomalous diffusion in an intermediate time region. Analysis of time evolution of van Hove correlation function indicates the existence both jump displacements and short-range cooperative atomic rearrangements. Below Tg these cooperative rearrangements do not contribute to long-range diffusion but they still dominate the relaxation at short time.

scholarly journals Adsorption in Mixtures with Competing Interactions

Molecules ◽  
2021 ◽  
Vol 26 (15) ◽  
pp. 4532
Author(s):  
Marek Litniewski ◽  
Alina Ciach
Keyword(s):  
Short Range ◽  
Selective Adsorption ◽  
Similar Amount ◽  
Particle Interactions ◽  
Near Surface ◽  
Gas Density ◽  
Short Range Repulsion ◽  
Adsorbed Layers ◽  
Dynamics Simulations ◽  
Oppositely Charged

A binary mixture of oppositely charged particles with additional short-range attraction between like particles and short-range repulsion between different ones in the neighborhood of a substrate preferentially adsorbing the first component is studied by molecular dynamics simulations. The studied thermodynamic states correspond to an approach to the gas–crystal coexistence. Dependence of the near-surface structure, adsorption and selective adsorption on the strength of the wall–particle interactions and the gas density is determined. We find that alternating layers or bilayers of particles of the two components are formed, but the number of the adsorbed layers, their orientation and the ordered patterns formed inside these layers could be quite different for different substrates and gas density. Different structures are associated with different numbers of adsorbed layers, and for strong attraction the thickness of the adsorbed film can be as large as seven particle diameters. In all cases, similar amount of particles of the two components is adsorbed, because of the long-range attraction between different particles.

scholarly journals Ballistic Heat Transport in Nanocomposite: The Role of the Shape and Interconnection of Nanoinclusions

Nanomaterials ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 1982
Author(s):  
Paul Desmarchelier ◽  
Alice Carré ◽  
Konstantinos Termentzidis ◽  
Anne Tanguy
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Free Path ◽  
Mean Free Path ◽  
Strong Increase ◽  
Moderate Increase ◽  
Energy Propagation ◽  
The Mean ◽  
Dynamics Simulations

In this article, the effect on the vibrational and thermal properties of gradually interconnected nanoinclusions embedded in an amorphous silicon matrix is studied using molecular dynamics simulations. The nanoinclusion arrangement ranges from an aligned sphere array to an interconnected mesh of nanowires. Wave-packet simulations scanning different polarizations and frequencies reveal that the interconnection of the nanoinclusions at constant volume fraction induces a strong increase of the mean free path of high frequency phonons, but does not affect the energy diffusivity. The mean free path and energy diffusivity are then used to estimate the thermal conductivity, showing an enhancement of the effective thermal conductivity due to the existence of crystalline structural interconnections. This enhancement is dominated by the ballistic transport of phonons. Equilibrium molecular dynamics simulations confirm the tendency, although less markedly. This leads to the observation that coherent energy propagation with a moderate increase of the thermal conductivity is possible. These findings could be useful for energy harvesting applications, thermal management or for mechanical information processing.

scholarly journals Distribution-Free Model for Ambulance Location Problem with Ambiguous Demand

2018 ◽  
Vol 2018 ◽  
pp. 1-12 ◽  
Author(s):  
Feng Chu ◽  
Lu Wang ◽  
Xin Liu ◽  
Chengbin Chu ◽  
Yang Sui
Keyword(s):  
Probability Distribution ◽  
Location Problem ◽  
Service Level ◽  
Mixed Integer ◽  
Distribution Free ◽  
Demand Information ◽  
The Mean ◽  
Constrained Model ◽  
Short Time ◽  
Ambulance Location

Ambulance location problem is a key issue in Emergency Medical Service (EMS) system, which is to determine where to locate ambulances such that the emergency calls can be responded efficiently. Most related researches focus on deterministic problems or assume that the probability distribution of demand can be estimated. In practice, however, it is difficult to obtain perfect information on probability distribution. This paper investigates the ambulance location problem with partial demand information; i.e., only the mean and covariance matrix of the demands are known. The problem consists of determining base locations and the employment of ambulances, to minimize the total cost. A new distribution-free chance constrained model is proposed. Then two approximated mixed integer programming (MIP) formulations are developed to solve it. Finally, numerical experiments on benchmarks (Nickel et al., 2016) and 120 randomly generated instances are conducted, and computational results show that our proposed two formulations can ensure a high service level in a short time. Specifically, the second formulation takes less cost while guaranteeing an appropriate service level.

Crystal to Glass Transition and Melting in Two Dimensions

1993 ◽  
Vol 321 ◽  
Author(s):  
M. Li ◽  
W. L. Johnson ◽  
W. A. Goddard
Keyword(s):  
Glass Transition ◽  
Intermediate Phase ◽  
Orientational Order ◽  
Finite Size ◽  
Two Dimensions ◽  
Size Difference ◽  
Two Dimensional ◽  
Atomic Size ◽  
Bond Orientational Order ◽  
Dynamics Simulations

ABSTRACTThermodynamic properties, structures, defects and their configurations of a two-dimensional Lennard-Jones (LJ) system are investigated close to crystal to glass transition (CGT) via molecular dynamics simulations. The CGT is achieved by saturating the LJ binary arrays below glass transition temperature with one type of the atoms which has different atomic size from that of the host atoms. It was found that for a given atomic size difference larger than a critical value, the CGT proceeds with increasing solute concentrations in three stages, each of which is characterized by distinct behaviors of translational and bond-orientational order correlation functions. An intermediate phase which has a quasi-long range orientational order but short range translational order has been found to exist prior to the formation of the amorphous phase. The destabilization of crystallinity is observed to be directly related to defects. We examine these results in the context of two dimensional (2D) melting theory. Finite size effects on these results, in particular on the intermediate phase formation, are discussed.

scholarly journals Prediction of Second Melting Temperatures Already Observed in Pure Elements by Molecular Dynamics Simulations

Materials ◽  
2021 ◽  
Vol 14 (21) ◽  
pp. 6509
Author(s):  
Robert F. Tournier ◽  
Michael I. Ojovan
Keyword(s):  
Glass Transition ◽  
Heating Rate ◽  
Homogeneous Nucleation ◽  
Glassy State ◽  
Singular Values ◽  
Md Simulations ◽  
Melting Temperatures ◽  
Heating And Cooling ◽  
Dynamics Simulations ◽  
Universal Law

A second melting temperature occurs at a temperature Tn+ higher than Tm in glass-forming melts after heating them from their glassy state. The melting entropy is reduced or increased depending on the thermal history and on the presence of antibonds or bonds up to Tn+. Recent MD simulations show full melting at Tn+ = 1.119Tm for Zr, 1.126Tm for Ag, 1.219Tm for Fe and 1.354Tm for Cu. The non-classical homogeneous nucleation model applied to liquid elements is based on the increase of the Lindemann coefficient with the heating rate. The glass transition at Tg and the nucleation temperatures TnG of glacial phases are successfully predicted below and above Tm. The glass transition temperature Tg increases with the heating rate up to Tn+. Melting and crystallization of glacial phases occur with entropy and enthalpy reductions. A universal law relating Tn+ and TnG around Tm shows that TnG cannot be higher than 1.293Tm for Tn+= 1.47Tm. The enthalpies and entropies of glacial phases have singular values, corresponding to the increase of percolation thresholds with Tg and TnG above the Scher and Zallen invariant at various heating and cooling rates. The G-phases are metastable up to Tn+ because the antibonds are broken by homogeneous nucleation of bonds.

scholarly journals Population dynamics with spatial structure and an Allee effect

2020 ◽  
Author(s):  
Anudeep Surendran ◽  
Michael Plank ◽  
Matthew Simpson
Keyword(s):  
Population Dynamics ◽  
Spatial Structure ◽  
Short Range ◽  
Allee Effect ◽  
Mean Field ◽  
Mean Field Approximation ◽  
Continuum Approximation ◽  
Spatial Moment ◽  
Mean Field Models ◽  
The Mean

AbstractAllee effects describe populations in which long-term survival is only possible if the population density is above some threshold level. A simple mathematical model of an Allee effect is one where initial densities below the threshold lead to population extinction, whereas initial densities above the threshold eventually asymptote to some positive carrying capacity density. Mean field models of population dynamics neglect spatial structure that can arise through short-range interactions, such as short-range competition and dispersal. The influence of such non mean-field effects has not been studied in the presence of an Allee effect. To address this we develop an individual-based model (IBM) that incorporates both short-range interactions and an Allee effect. To explore the role of spatial structure we derive a mathematically tractable continuum approximation of the IBM in terms of the dynamics of spatial moments. In the limit of long-range interactions where the mean-field approximation holds, our modelling framework accurately recovers the mean-field Allee threshold. We show that the Allee threshold is sensitive to spatial structure that mean-field models neglect. For example, we show that there are cases where the mean-field model predicts extinction but the population actually survives and vice versa. Through simulations we show that our new spatial moment dynamics model accurately captures the modified Allee threshold in the presence of spatial structure.

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