Anisotropic interfacial free energies of the hard-sphere crystal-melt interfaces.

J Phys Chem B

Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.

Published: April 2005

We present a reliable method to define the interfacial particles for determining the crystal-melt interface position, which is the key step for the crystal-melt interfacial free energy calculations using capillary wave approach. Using this method, we have calculated the free energies gamma of the fcc crystal-melt interfaces for the hard-sphere system as a function of crystal orientations by examining the height fluctuations of the interface using Monte Carlo simulations. We find that the average interfacial free energy gamma(0) = 0.62 +/- 0.02k(B)T/sigma(2) and the anisotropy of the interfacial free energies are weak, gamma(100) = 0.64 +/- 0.02, gamma(110) = 0.62 +/- 0.02, gamma(111) = 0.61 +/- 0.02k(B)T/sigma(2). The results are in good agreement with previous simulation results based on the calculations of the reversible work required to create the interfaces (Davidchack and Laird, Phys. Rev. Lett. 2000, 85, 4571). In addition, our results indicate gamma(100) > gamma(110) > gamma(111) for the hard-sphere system, similar to the results of the Lennard-Jones system.

Download full-text PDF

Source
http://dx.doi.org/10.1021/jp046289eDOI Listing

Publication Analysis

Top Keywords

interfacial free
16
free energies
12
crystal-melt interfaces
8
free energy
8
hard-sphere system
8
062 +/-
8
+/- 002kbt/sigma2
8
+/- 002
8
free
5
anisotropic interfacial
4

Similar Publications

The impact of colloid-solvent dynamic coupling on the coarsening rate of colloidal phase separation.

J Colloid Interface Sci

January 2025

Research Center for Advanced Science and Technology, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, 153-8904, Tokyo, Japan; Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, 153-8505, Tokyo, Japan. Electronic address:

Phase separation, a fundamental phenomenon in both natural and industrial settings, involves the coarsening of domains over time t to reduce interfacial energy. While well-understood for simple viscous liquid mixtures, the physical laws governing coarsening dynamics in complex fluids, such as colloidal suspensions, remain unclear. Here, we investigate colloidal phase separation through particle-based simulations with and without hydrodynamic interactions (HIs).

View Article and Find Full Text PDF

Two-dimensional transition metal dichalcogenides (2D TMDCs) can be combined with organic semiconductors to form hybrid van der Waals heterostructures. Specially, non-fullerene acceptors (NFAs) stand out due to their excellent absorption and exciton diffusion properties. Here, we couple monolayer tungsten diselenide (ML-WSe) with two well performing NFAs, ITIC, and IT-4F (fluorinated ITIC) to achieve hybrid architectures.

View Article and Find Full Text PDF

Remote epitaxial crystalline perovskites for ultrahigh-resolution micro-LED displays.

Nat Nanotechnol

January 2025

Key Laboratory of Bio-inspired Materials and Interfacial Science, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing, China.

The miniaturization of light-emitting diodes (LEDs) is pivotal in ultrahigh-resolution displays. Metal-halide perovskites promise efficient light emission, long-range carrier transport and scalable manufacturing for bright microscale LED (micro-LED) displays. However, thin-film perovskites with inhomogeneous spatial distribution of light emission and unstable surface under lithography are incompatible with the micro-LED devices.

View Article and Find Full Text PDF

Ferroelectricity with concomitant Coulomb screening in van der Waals heterostructures.

Nat Nanotechnol

January 2025

State Key Laboratory for Mesoscopic Physics, School of Physics, Peking University, Beijing, China.

Interfacial ferroelectricity emerges in non-centrosymmetric heterostructures consisting of non-polar van der Waals (vdW) layers. Ferroelectricity with concomitant Coulomb screening can switch topological currents or superconductivity and simulate synaptic response. So far, it has only been realized in bilayer graphene moiré superlattices, posing stringent requirements to constituent materials and twist angles.

View Article and Find Full Text PDF

The present article deals with the modulation of oscillatory electroosmotic flow (EOF) and solute dispersion across a nanochannel filled with an electrolyte solution surrounded by a layer of a dielectric liquid. The dielectric permittivity of the liquid layer adjacent to supporting rigid walls is taken to be lower than that of the electrolyte solution. Besides, the aforesaid liquid layer may bear additional mobile charges, , free lipid molecules, charged surfactant molecules , which in turn lead to a nonzero charge along the liquid-liquid interface.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!