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L Burakovsky

Publications and source records attributed to L Burakovsky.

5 recordsLinked to original sources
PubMed2005

High-pressure melting of MgSiO3.

The melting curve of MgSiO(3) perovskite has been determined by means of ab initio molecular dynamics complemented by effective pair potentials, and a new phenomenological model of melting. Using first principles ground state calculations, we find that the MgSiO(3) perovskite phase transforms into post perovskite at pressures above 100 GPa, in agreement with recent theoretical and experimental studies. We find that the melting curve of MgSiO(3), being very steep at pressures below 60 GPa, rapidly flattens on increasing pressure. The experimental controversy on the melting of the MgSiO(3) perovskite at high pressures is resolved, confirming the data by Zerr and Boehler.

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PubMed2004

High-pressure melting of molybdenum.

The melting curve of the body-centered cubic (bcc) phase of Mo has been determined for a wide pressure range using both direct ab initio molecular dynamics simulations of melting as well as a phenomenological theory of melting. These two methods show very good agreement. The simulations are based on density functional theory within the generalized gradient approximation. Our calculated equation of state of bcc Mo is in excellent agreement with experimental data. However, our melting curve is substantially higher than the one determined in diamond anvil cell experiments up to a pressure of 100 GPa. An explanation is suggested for this discrepancy.

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PubMed2003

Dislocation lines as the precursor of the melting of crystalline solids observed in Monte Carlo simulations.

The microscopic mechanism of the melting of a crystal is analyzed by the constant-pressure Monte Carlo simulation of a Lennard-Jones fcc system. Beyond a temperature of the order of 0.8 of the melting temperature, we found that the relevant excitations are lines of defects. Each of these lines has the structure of a random walk of various lengths on an fcc defect lattice. We identify these lines with the dislocation ones proposed in recent phenomenological theories of melting. Near melting we find the appearance of long lines that cross the whole system. We suggest that these long lines are the precursor of the melting process.

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PubMed2001

Dislocation-mediated melting: the one-component plasma limit.

The melting parameter Gamma(m) of a classical one-component plasma is estimated using a relation between the melting temperature, density, shear modulus, and a crystal coordination number that follows from our model of dislocation-mediated melting. We obtain gamma(m)=172+/-35, in good agreement with the results of numerous Monte Carlo calculations.

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