Chemistry Reference
In-Depth Information
5
Structure of Liquid
Metal Surfaces: A First
Principles Perspective
Brent Walker, Nicola Marzari, and Carla Molteni
CONTENTS
5.1. Introduction................................................................................................... 135
5.2. Liquid.Metal.Surfaces:.Transverse.Surface.Structure.................................. 137
5.2.1. Summary.of.Experiments.on.Liquid.Metal.Surfaces....................... 137
5.2.2. Simulations.Viewpoint...................................................................... 139
5.2.2.1. Layering.against.Hard.Wall................................................ 139
5.2.2.2. Geometrical.Rearrangement.to.Increase.Density.at.the.
Surface................................................................................ 140
5.2.2.3. Friedel.Oscillations.in.Electronic.Density.Proile.............. 140
5.2.2.4. Surface.Layering.without.Metallic.Interactions:.Ratio.
of.Melting.to.Critical.Temperatures................................... 141
5.3. Density.Functional.Theory-Based.Molecular.Dynamics.Simulations.......... 141
5.3.1. Density.Functional.Theory................................................................ 142
5.3.1.1. Ensemble.Density.Functional.Theory................................ 143
5.3.2. Orbital-Free.Molecular.Dynamics.................................................... 144
5.3.3. Ensemble.DFT-Based.Molecular.Dynamics.Simulations.of.
Liquid.Metal.Surfaces....................................................................... 145
5.3.3.1. Free.Sodium.Surfaces......................................................... 145
5.3.3.2. Introducing.a.Thin.Rigid.Wall.into.Liquid.Sodium........... 151
5.3.3.3. Friedel.Oscillations.in.Sodium........................................... 152
5.4. In-Plane.Ordering.......................................................................................... 154
5.5. Summary....................................................................................................... 158
References.............................................................................................................. 159
5.1 INTRODUCTION
Liquids. or. molten. metals. are. important. in. many. industrial. reining,. smelting,. and.
casting. processes,. as. well. as. in. numerous. scientiic. applications. (e.g.,. [1,2]).. From.
the.point.of.view.of.research,.free.surfaces.(or.equivalently.the.liquid-vapor.transi-
tion.zones).of.liquid.metals.have.provided.signiicant.interest.for.experimental.and.
135
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