PublicaciĂłn: CRYSTAL GROWTH OF BCC TITANIUM FROM THE MELT AND INTERFACIAL PROPERTIES: A MOLECULAR DYNAMICS SIMULATION STUDY
Fecha
2021
Autores
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JOURNAL OF CHEMICAL PHYSICS
Resumen
THE CRYSTAL GROWTH KINETICS AND INTERFACIAL PROPERTIES OF TITANIUM (TI) ARE STUDIED USING MOLECULAR DYNAMICS COMPUTER SIMULATION. THE INTERACTIONS BETWEEN THE TI ATOMS ARE MODELED VIA AN EMBEDDED ATOM METHOD POTENTIAL. FIRST, THE FREE SOLIDIFICATION METHOD (FSM) IS USED TO DETERMINE THE MELTING TEMPERATURE TM AT ZERO PRESSURE WHERE THE TRANSITION FROM LIQUID TO BODY-CENTERED CUBIC CRYSTAL OCCURS. FROM THE SIMULATIONS WITH THE FSM, THE KINETIC GROWTH COEFFICIENTS ARE ALSO DETERMINED FOR DIFFERENT ORIENTATIONS OF THE CRYSTAL, ANALYZING HOW THE COUPLING TO THE THERMOSTAT AFFECTS THE ESTIMATES OF THE GROWTH COEFFICIENTS. AT TM, ANISOTROPIC INTERFACIAL STIFFNESSES AND FREE ENERGIES AS WELL AS KINETIC GROWTH COEFFICIENTS ARE DETERMINED FROM CAPILLARY WAVE FLUCTUATIONS. THE SO-OBTAINED GROWTH COEFFICIENTS FROM EQUILIBRIUM FLUCTUATIONS AND WITHOUT THE COUPLING OF THE SYSTEM TO A THERMOSTAT AGREE WELL WITH THOSE EXTRACTED FROM THE FSM CALCULATIONS.
