The crystal-fluid interfacial free energy and nucleation rate of NaCl from different simulation methods.

摘要: In this work, we calculate the crystal-fluid interfacial free energy, γ(cf), for Tosi-Fumi model of NaCl using three different simulation techniques: seeding, umbrella sampling, and mold integration. The techniques give an orientationaly averaged γ(cf) about 100 mJ/m(2). Moreover, observe that shape crystalline clusters embedded in supercooled fluid is spherical. Using integration technique, compute four crystal orientations. obtained energies range from to 114 mJ/m(2), being (100) (111) planes with lowest highest respectively. Within accuracy our calculations, energy either does not depend on temperature or changes very smoothly it. Combining seeding technique classical nucleation theory, also estimate barriers rates a wide (800-1040 K). results compare quite well brute force calculations previous sampling [Valeriani et al., J. Chem. Phys, 122, 194501 (2005)].