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Melting properties of a simple tight-binding model of transition metals. I. The region of half-filled -band
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10.1063/1.3126683
/content/aip/journal/jcp/130/17/10.1063/1.3126683
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/17/10.1063/1.3126683

Figures

Image of FIG. 1.
FIG. 1.

-component of the electronic density of states of bcc Mo calculated at using DFT and TB at pressures of 0 GPa (top panel) and 350 GPa (bottom panel). The Fermi energy is set to zero (vertical lines).

Image of FIG. 2.
FIG. 2.

Equation of state of bcc Mo obtained from the present TB model (solid line) and DFT (dashed line); experimental data (dots) from Ref. 6 are shown for comparison.

Image of FIG. 3.
FIG. 3.

Phonon dispersion relations of bcc Mo calculated with the present TB model (solid lines) and DFT (dashed lines) at the experimental equilibrium volume . Experimental data (dots) from Ref. 55 are shown for comparison.

Image of FIG. 4.
FIG. 4.

Radial distribution function of solid bcc Mo at and from long DFT and TB m.d. runs. Bottom: Radial distribution function of liquid Mo at and obtained from long DFT and TB m.d. runs.

Image of FIG. 5.
FIG. 5.

-band electronic density of states calculated by DFT and TB m.d. simulation for bcc Mo at , (top panel) and for liquid Mo at , (bottom panel).

Image of FIG. 6.
FIG. 6.

Phase diagram of the pure exponential model obtained from coexisting solid and liquid phase (, , ) simulations. The solid line in the figure corresponds to the bcc-liquid phase boundary while the dashed and dotted lines are the fcc-liquid and hcp-liquid ones, respectively. Dots symbolize points obtained directly from the phase coexistence simulations.

Image of FIG. 7.
FIG. 7.

Thermal average of the TB energy as a function of in an adiabatic thermodynamic integration calculation of the free energy difference between the and REP systems. The plot shows from a simulation in which executes a double cycle , the rate of variation being .

Image of FIG. 8.
FIG. 8.

Melting curve of TB model at -band fillings (dashed line) and 5.0 (dotted line). The melting curve of the pure exponential model and that of Mo from DFT simulations (Ref. 25) are show for comparison.

Image of FIG. 9.
FIG. 9.

Melting curve of the repulsive pure exponential potential (solid line), pure exponential potential plus a bonding energy term depending just on volume (short-dashed line), and full TB model at (long-dashed line) and 5.0 (dotted line).

Image of FIG. 10.
FIG. 10.

Top: Free energy difference of the total TB model and repulsive pure exponential potential in the liquid and solid phases at temperature and for . Bottom: Quantity in the liquid and solid phases at temperature and for .

Tables

Generic image for table
Table I.

Calculated -band-width , second moment and energy difference from DFT and TB at ( in parentheses). Energies are in eV, and the number of electrons is .

Generic image for table
Table II.

Melting temperature as a function of pressure , volumes per atom and in coexisting liquid and solid, relative volume change , and entropy of fusion of the pure exponential system for coexisting bcc solid and liquid. Estimated errors are given in parentheses.

Generic image for table
Table III.

Melting pressure as a function of temperature , volumes per atom and of coexisting liquid and solid, relative volume of fusion , and entropy of fusion , for TB model at -band fillings .

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/content/aip/journal/jcp/130/17/10.1063/1.3126683
2009-05-04
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Melting properties of a simple tight-binding model of transition metals. I. The region of half-filled d-band
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/17/10.1063/1.3126683
10.1063/1.3126683
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