Co-reporter:Paul Wynblatt, Dominique Chatain
Acta Materialia 2013 Volume 61(Issue 12) pp:4572-4580
Publication Date(Web):July 2013
DOI:10.1016/j.actamat.2013.04.025
Abstract
Molecular dynamics simulations have been performed to study the interaction between a faceted pore and an anisotropic grain boundary (GB). Nickel was chosen as a convenient model system. In order to establish the equilibrium crystal shape (ECS) of the pore, studies were also conducted on isolated pores. Isolated pores were found to be subject to the nucleation inhibition of equilibration that has been predicted by Rohrer et al. (J Am Ceram Soc 2000;83:214, 2001;84: 2099). This work shows that configurations close to the ECS can be obtained if supersaturation within a pore is artificially increased by adding mobile adatoms to the internal surfaces of the pores. In the case of pores located at GBs, the nucleation energy barriers to facet displacement are not present for facets in contact with the GB at the triple line, but may still persist for facets that have no contact with the GB. This problem can be overcome by approaching the equilibrium shape from different initial configurations. The configuration of the GB in the vicinity of the pore has been found to be essentially planar, indicating that GB puckering in the vicinity of anisotropic pores is not generally necessary. The present calculations show that incompatibilities between misoriented pore facets that meet at the triple line with the GB are easily accommodated by local atomic rearrangements at the disordered region of intersection with the GB.
Co-reporter:P. Wynblatt, S. Curiotto, D. Chatain
Surface Science 2010 Volume 604(17–18) pp:1369-1376
Publication Date(Web):30 August 2010
DOI:10.1016/j.susc.2010.04.015
A model of O-adsorption at liquid metal surfaces has been constructed, using liquid Cu as an example. The modeling approach used is similar to the regular solution scheme previously used successfully for modeling the adsorption/segregation behavior of metal alloys, in that the internal energy of the system is evaluated by nearest neighbor bond energies. In the model, the adsorption of oxygen in the near-surface region is allowed to occur at both surface and sub-surface sites. The model predicts a variety of possible adsorption characteristics, including the possibility of first order adsorption transitions which involve the formation of a 2-dimensional surface oxide, and different sequences for the occupancy of surface and sub-surface adsorption sites. In particular, by fitting the model to the experimental dependence of Cu surface energy on O-partial pressure, it is possible to conclude that O-adsorption in that case most likely occurs by the occupancy of sub-surface sites.
Co-reporter:J.P. Monchoux, D. Chatain, P. Wynblatt
Surface Science 2005 Volume 575(1–2) pp:69-74
Publication Date(Web):20 January 2005
DOI:10.1016/j.susc.2004.11.004
The spreading of Pb and Bi adsorbed layers from pure bulk sources, and their intermixing, on a Cu substrate, has been studied by scanning Auger microscopy at 473 K. The pure Pb layer spreads faster than the Bi layer. When the pure layers meet, two phenomena are observed. The junction line of the two adsorbed layers drifts due to a replacement of adsorbed Pb by Bi. Superimposed on this drift, the Pb and Bi layers undergo interdiffusion. The interdiffusion coefficient has been analyzed by the Boltzmann–Matano method.
Co-reporter:Zhan Shi, Paul Wynblatt, S.G Srinivasan
Acta Materialia 2004 Volume 52(Issue 8) pp:2305-2316
Publication Date(Web):3 May 2004
DOI:10.1016/j.actamat.2004.01.021
Abstract
Molecular dynamics (MD) simulations, employing semi-empirical glue-type (similar to embedded atom method) many-body potentials, have been used to model the melting behavior of nanosized Pb particles embedded in an Al matrix. All the Pb particles studied melt well above the bulk melting temperature, with the melting point elevation displaying a damped periodic trend with increasing Pb particle size. By inspecting snapshots derived from the simulations, it is also possible to conclude that melting occurs via nucleation at {1 0 0} interfaces. A phenomenological model, based on the consideration of interfacial energy, volume expansion and lattice mismatch, has been developed to describe this interesting melting behavior. Our model leads to the conclusion that the periodic variation of melting point with size is due to an oscillatory strain energy contribution arising from the large size mismatch of Pb and Al atoms.
Co-reporter:Jaehyun Moon, Jaegon Yoon, Paul Wynblatt, Stephen Garoff, Robert M. Suter
Computational Materials Science 2002 Volume 25(Issue 3) pp:503-509
Publication Date(Web):November 2002
DOI:10.1016/S0927-0256(02)00327-0
The diffusion of Ag away from partially wetting Ag particles on Ni(1 0 0) substrates, to form so-called precursing films, has been studied by means of molecular dynamics simulations. The maximum thickness of the precursing film is one Ag monolayer at the edge of the particle. An analysis of the time dependence of the concentration gradient in the film shows that the kinetics of film growth may be described by diffusional processes, with a diffusivity that is significantly coverage dependent. No ordered surface phases, or evidence of surface alloying of the Ag with the Ni substrate have been found. It is also shown that the coverage dependence of diffusivity can be interpreted only qualitatively in terms of simple diffusive processes in the limits of high and low coverage.
Co-reporter:Hyunjong Shim, Paul Wynblatt, Dominique Chatain
Surface Science 2001 Volume 476(Issue 3) pp:L273-L277
Publication Date(Web):1 April 2001
DOI:10.1016/S0039-6028(01)00698-7
Adsorption of Tl has been measured by Auger electron spectroscopy as a function of temperature at the surface of three liquid Ga–Tl alloys of compositions: 2×10−2, 2×10−3, and 5×10−4 at.% Tl. The temperature of the prewetting critical point is estimated to be 200±10 K, whereas the wetting temperature is estimated to lie below 145 K. Thus, it appears that the wetting transition in this system is first order rather than critical. This result is in contrast to previous measurements on the Ga–Pb system, where it was not possible to ascertain the nature of the wetting transition. Taken together, these results indicate that wetting transitions in binary metallic systems with short-range interactions occur at temperatures that are significantly lower in relation to the critical temperatures than is the case in organic liquid systems with long-range interactions.