Analysis 1.4

Analysis 1.4 - Melting temperature from liquid-crystal...

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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Melting temperature from liquid-crystal coexistence simulations • A system of coexisting liquid and solid phases is allowed to evolve while the energy of the system is conserved. • If T > T m initially, part of the solid phase melts, consuming latent heat of melting and reducing the temperature. • If T > T m initially, crystallization of a part of the system leads to the temperature evolution toward the equilibrium melting temperature from below. • Simulations can be repeated at different pressures to determine the pressure dependence of the melting temperature. Simulations for EAM Ni by Dmitri Ivanov ( Phys. Rev. B 68 , 064114, 2003)
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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Thermodynamics of melting GPa K 3 4 P T m = crystal – liquid coexistence simulations m m m m m Δ V T Δ H Δ V Δ S dT dP = = Can we relate these results to the Clapeyron equation?
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This note was uploaded on 02/14/2012 for the course MSE 4270 taught by Professor Zhigilei during the Fall '11 term at UVA.

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Analysis 1.4 - Melting temperature from liquid-crystal...

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