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Computer modeling of liquid and amorphous metals and metal clusters

Компьютерное моделирование жидких и аморфных металлов и металлических кластеров
The original procedure is applied for an invention of Embedded atom model (EAM) potentials, using data about the structure of liquid metal near to melting temperature and the results of shock compression experiments. This technique has been applied to alkaline metals, zinc, mercury, aluminium, gallium, tin, lead, bismuth, iron, solutions iron - sulphur, nickel, uranium and other metals. Using a method of molecular dynamics and EAM potential, it is possible to receive the good accordance with experience on structure, density and energy of liquid metals at temperatures up to 5000 K, and also along a shock adiabat to pressure ~400 GPa. Thus it is possible to define thermodynamic properties of liquid metals in usual and extreme conditions, in particular to specify behavior of substance of Earth core. The calculated inter-particle potentials can be applied to modeling of nanoclusters. The study of thermodynamic properties of clusters (mainly metallic) is carried out by means of a molecular dynamics method depending on their size, temperature and a kind of interpartial potential. The special attention is given to the clusters with "magic" numbers of atoms (13, 55, 147, 309 etc.). Surface properties of clusters with various interaction potentials are investigated, the value of surface energy and its dependence on the cluster size is defined. The analysis of cluster vibration spectra is carried out depending on a kind of inter-particle potential and the cluster size.


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Date of birth: 24/10/1931 Education Engineer-Metallurgist, June 1953, Moscow Institute of Steel and Alloys, Moscow, USSR. Major: High-Temperature Materials PhD: Physics, 1954-1957, Moscow Institute of Steel and Alloys , Moscow, USSR DSc: Technics, 1963, Moscow Institute of Steel and Alloys, Moscow, USSR Employment Assistant Professor, 1958-1963, Department of Physical Chemistry, Moscow Institute of Steel and Alloys Associate Professor, 1963-1965, Department of Physical Chemistry, Moscow Institute of Steel and Alloys Professor, from 1965, Department of Physical Chemistry, Moscow Institute of Steel and Alloys Current position Professor, Department of Physical Chemistry, Moscow Institute of Steel and Alloys, 4 Leninsky Prospect, 119049 Moscow, Russia; Research Areas Experimental study of properties of liquid metals (electric conductivity, viscosity, diffusivity) (Candidate Thesis) Mass transfer in liquid metals in the presence of electric field (Doctoral Thesis) Thermodynamics, statistical mechanics Computer simulation of liquid and amorphous materials Calculation of properties in extreme conditions Participation at research projects Grants of RFBR and Federal Education Agency Methods used Molecular Dynamics, Continuous static relaxation, Embedded atom model, Specific programs for the analysis of the structure of non-crystalline substances Awards and Honours Distinguished Scientist of Russian Federation Member of Thermodynamics and Thermo-Chemistry Council of Russian Academy of Sciences Visiting Professor, University of New South Wales, Sydney, Australia Soros Professor Distinguished veteran of MISiS


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