Surface free energies of solid metals: Estimation from liquid surface tension measurements
TL;DR: In this paper, a semi-theoretical approach was proposed to estimate the surface energy of solids in the absence of direct experimental measurement. But this method was not suitable for the case of high-index surfaces.
About: This article is published in Surface Science.The article was published on 1977-01-01. It has received 1622 citations till now. The article focuses on the topics: Specific surface energy & Surface tension.
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TL;DR: A consistent set of embedding functions and pair interactions for use with the embedded-atom method was determined empirically by fitting to the sublimation energy, equilibrium lattice constant, elastic constants, and vacancy-formation energies of the pure metals and the heats of solution of the binary alloys as discussed by the authors.
Abstract: A consistent set of embedding functions and pair interactions for use with the embedded-atom method [M.S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984)] have been determined empirically to describe the fcc metals Cu, Ag, Au, Ni, Pd, and Pt as well as alloys containing these metals. The functions are determined empirically by fitting to the sublimation energy, equilibrium lattice constant, elastic constants, and vacancy-formation energies of the pure metals and the heats of solution of the binary alloys. The validity of the functions is tested by computing a wide range of properties: the formation volume and migration energy of vacancies, the formation energy, formation volume, and migration energy of divacancies and self-interstitials, the surface energy and geometries of the low-index surfaces of the pure metals, and the segregation energy of substitutional impurities to (100) surfaces.
3,734 citations
TL;DR: Nanoalloys of Group 11 (Cu, Ag, Au) 865 5.1.5.2.
Abstract: 5.1. Nanoalloys of Group 11 (Cu, Ag, Au) 865 5.1.1. Cu−Ag 866 5.1.2. Cu−Au 867 5.1.3. Ag−Au 870 5.1.4. Cu−Ag−Au 872 5.2. Nanoalloys of Group 10 (Ni, Pd, Pt) 872 5.2.1. Ni−Pd 872 * To whom correspondence should be addressed. Phone: +39010 3536214. Fax:+39010 311066. E-mail: ferrando@fisica.unige.it. † Universita di Genova. ‡ Argonne National Laboratory. § University of Birmingham. | As of October 1, 2007, Chemical Sciences and Engineering Division. Volume 108, Number 3
3,114 citations
TL;DR: In this article, a database of surface energies for low index surfaces of 60 metals in the periodic table was used to establish a consistent starting point for models of surface science phenomena, and the accuracy of the database was established in a comparison with other density functional theory results and the calculated surface energy anisotropies were applied in a determination of the equilibrium shape of nano-crystals of Fe, Cu, Mo, Ta, Pt and Pb.
2,357 citations
TL;DR: In this article, the authors presented a method based on fitting the potential to ab initio atomic forces of many atomic configurations, including surfaces, clusters, liquids and crystals at finite temperature.
Abstract: We present a new scheme to extract numerically optimal interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic configurations, including surfaces, clusters, liquids and crystals at finite temperature. The extensive data set overcomes the difficulties encountered by traditional fitting approaches when using rich and complex analytic forms, allowing to construct potentials with a degree of accuracy comparable to that obtained by ab initio methods. A glue potential for aluminium obtained with this method is presented and discussed.
1,325 citations
TL;DR: The embedded-atom method (EAM) as mentioned in this paper is a semi-empirical method for performing calculations of defects in metals, and it has been shown to provide a very useful and robust means of calculating approximate structure and energetics.
1,315 citations
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TL;DR: In this paper, the theory of the inhomogeneous electron gas, with local exchange and correlation energies, was used to obtain self-consistent electron density distributions and the surface energy was found to be negative for high densities, and the resulting surface energy is in semiquantitative agreement with surface-tension measurements for eight simple metals (Li, Na, K, Rb, Cs, Mg, Zn, Al).
Abstract: The first part of this paper deals with the jellium model of a metal surface. The theory of the inhomogeneous electron gas, with local exchange and correlation energies, is used. Self-consistent electron density distributions are obtained. The surface energy is found to be negative for high densities (${\mathcal{r}}_{s}\ensuremath{\le}2.5$). In the second part, two corrections to the surface energy are calculated which arise when the positive background model is replaced by a pseudopotential model of the ions. One correction is a cleavage energy of a classical neutralized lattice, the other an interaction energy of the pseudopotentials with the electrons. Both of these corrections are essential at higher densities (${\mathcal{r}}_{s}\ensuremath{\le}4$). The resulting surface energy is in semiquantitative agreement with surface-tension measurements for eight simple metals (Li, Na, K, Rb, Cs, Mg, Zn, Al), typical errors being about 25%. For Pb there is a serious disagreement.
1,308 citations
TL;DR: The solidification behavior of small metal (10 to 100 micron diameter) droplets has been observed on a high temperature microscope stage as discussed by the authors, where the growth rate of metal crystals is very great so that the solidification rate of the droplets is controlled by the nucleation frequency.
Abstract: The solidification behavior of small metal (10 to 100 micron diameter) droplets has been observed on a high temperature microscope stage. An abrupt change in surface appearance and in the case of high melting metals a sudden brightening (``blick'') accompanies solidification. The solidification temperatures observed for a collection of droplets may be widely distributed, but a significant, usually the major, fraction of the droplets supercool some maximum amount (ΔT‐)max that is reproducible and characteristic of the metal. For many metals (ΔT‐)max≈0.18 times the absolute melting temperature. (ΔT‐)max is not much changed by wide variations in the cooling rate and droplet size. The growth rate of metal crystals is very great so that the solidification rate of the droplets is controlled by the nucleation frequency.
487 citations
TL;DR: In this paper, a brief review of theories of surface free energy and surface entropy is presented, and it is suggested that S ∼ 1.0 R per mole of surface atoms is a reasonable estimate.
195 citations
172 citations
TL;DR: In this paper, the present knowledge of crystal-melt interfacial energies is examined critically, consideration being given to the full range of metallic, inorganic and organic materials, both pure and impure.
Abstract: The present knowledge of crystal-melt interfacial energies is examined critically, consideration being given to the full range of metallic, inorganic and organic materials, both pure and impure. The methods currently available for measuring crystal-melt energies are discussed, and the significance of the experimental values in elucidating processes of crystal nucleation and growth is pointed out. The application of solid-liquid energy values to the measurement of other interphase boundary energies is indicated.
156 citations