相关论文: Impact of local structure on melt dynamics in Cu-T…
Using molecular dynamics simulations with embedded atom model potential, we study structural evolution of ${\rm Cu_{64.5}Zr_{35.5}}$ alloy during the cooling in a wide range of cooling rates $\gamma\in(1.5\cdot 10^{9},10^{13})$ K/s.…
Understanding the mechanisms which relate properties of liquid and solid phases is crucial for fabricating new advanced solid materials, such as glasses, quasicrystals and high-entropy alloys. Here we address this issue for…
As approaching the glass transition, particle motion in liquids becomes highly heterogeneous and regions with virtually no mobility coexist with liquid-like domains. This complex dynamics is believed to be responsible for different…
Development of reliable interatomic potentials is crucial for theoretical studies of relationship between chemical composition, structure and observable properties in glass-forming metallic alloys. Due to ambiguity of potential…
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…
Zr-Cu-Al alloys belong to a commercially important family of CuZr-based alloys that form bulk metallic glasses on microalloying of Al. However, the identification of compositions with good glass-forming ability and desirable properties from…
We have investigated the local atomic structure of amorphous TM-Ti alloys (TM = Co, Ni, Cu) produced by Mechanical Alloying by means of EXAFS analyses on TM and Ti K-edges. Coordination numbers and interatomic distances for the four alloys…
The correlation between local structure and the propensity for structural rearrangements has been widely investigated in glass forming liquids and glasses. In this paper we use the excess two-body entropy $S_2$ and tetrahedrality $\n_{tet}$…
Molecular dynamics simulations were performed for five monatomic metallic liquids and the atomic structural characteristics and dynamical properties were systematically investigated and compared for understanding the underlying structural…
Binary Cu-Zr system is a representative bulk glassformer demonstrating high glass forming ability due to pronounced icosahedral local ordering. From the first glance, Ni-Zr system is the most natural object to expect the same behavior…
The relationship between the microscopic arrangement of molecules in a supercooled liquid and its slow dynamics at low temperature near glass transition is studied by Molecular Dynamics (MD) simulations. A Lennard-Jones liquid with…
We investigate short rane order in liquid and supercooled liquid Fe and Fe-based metallic glass using ab-initio simulation methods. We analyze the data to quantify the degree of local icosahedral and polytetrahedral order and to understand…
Computer simulations give precious insight into the microscopic behavior of supercooled liquids and glasses, but their typical time scales are orders of magnitude shorter than the experimentally relevant ones. We recently closed this gap…
The competition between the connectivity and the local or global order in model fully-flexible chain molecules is investigated by molecular-dynamics simulations. States with both missing (melts) and high (crystal) global order are…
Recent experimental results suggest that metallic liquids universally exhibit a high-temperature dynamical crossover, which is correlated with the glass transition temperature ($T_{g}$). We demonstrate, using molecular dynamics results for…
The structural properties of the simulated $\rm Cu_{\alpha}Zr_{1-\alpha}$ glassy alloys are studied in the wide range of the copper concentration $\alpha$ to clarify the impact of the composition on the number density of the icosahedral…
The mechanical properties of Cu-Ti alloys have been characterized extensively through experimental studies. However, a detailed understanding of why the strength of Cu increases after a small fraction of Ti atoms is added to the alloy is…
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 local organisation of a simulated glass-forming mixture due to Kob and Andersen is analysed. Evidence is presented for a structural transition from triangulated coordination polyhedra to cubic as the number fraction of the smaller…
Fe-B-Si system is a matrix for synthesis of new functional materials with exceptional magnetic and mechanical properties. Progress in this area is associated with the search for optimal doping conditions. This theoretical and experimental…