Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface

Freitas, Rodrigo; Frolov, Timofey; Asta, Mark

doi:10.1103/PhysRevB.95.155444

Title: Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface

Authors:: Freitas, Rodrigo; Frolov, Timofey; Asta, Mark

Publication Date:: Tue Apr 25 00:00:00 EDT 2017

Sponsoring Org.:: USDOE

OSTI Identifier:: 1353132

Grant/Contract Number:: AC52-07NA27344

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 95 Journal Issue: 15; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Freitas, Rodrigo, Frolov, Timofey, and Asta, Mark. Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevB.95.155444.

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                    Freitas, Rodrigo, Frolov, Timofey, & Asta, Mark. Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface.  United States.  https://doi.org/10.1103/PhysRevB.95.155444

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                    Freitas, Rodrigo, Frolov, Timofey, and Asta, Mark. Tue .  
"Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface".  United States.  https://doi.org/10.1103/PhysRevB.95.155444.

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@article{osti_1353132,

  title        = {Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface},

  author       = {Freitas, Rodrigo and Frolov, Timofey and Asta, Mark},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.95.155444},

  journal      = {Physical Review B},

  number       = 15,

  volume       = 95,

  place        = {United States},

  year         = {Tue Apr 25 00:00:00 EDT 2017},

  month        = {Tue Apr 25 00:00:00 EDT 2017}

}

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Title: Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface

Citation Formats

First-principles step- and kink-formation energies on Cu(111) journal, October 1999

Elastic effects on surface physics journal, August 2004

Method for Computing the Anisotropy of the Solid-Liquid Interfacial Free Energy journal, June 2001

Thermodynamics of Calcite Growth: Baseline for Understanding Biomineral Formation journal, October 1998

Determination of Step Free Energies from Island Shape Fluctuations on Metal Surfaces journal, May 1999

Nonequilibrium free-energy calculation of solids using LAMMPS journal, February 2016

Step free energies at faceted solid-liquid interfaces from equilibrium molecular dynamics simulations journal, December 2012

Calculation of the interfacial free energy of a fluid at a static wall by Gibbs–Cahn integration journal, May 2010

Orientation dependence of the solid–liquid interface stress: atomistic calculations for copper journal, September 2010

Steps on surfaces: experiment and theory journal, September 1999

Thermodynamics and statistical mechanics of the faceting of stepped Si(111) journal, September 1993

Temperature dependence of the surface free energy and surface stress: An atomistic calculation for Cu(110) journal, January 2009

Determination of the solid-liquid interfacial free energy along a coexistence line by Gibbs–Cahn integration journal, September 2009

Experimental determination of step energies from island shape fluctuations: A comparison to the equilibrium shape method for Cu(100), Cu(111), and Ag(111) journal, August 2001

Equilibrium shape and interface roughening of small liquid Pb inclusions in solid Al journal, December 2001

Novel Method for the Experimental Determination of Step Energies journal, November 1999

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Step-Bunching Instability of Vicinal Surfaces under Stress journal, October 1995

Einstein crystal as a reference system in free energy estimation using adiabatic switching journal, January 1996

What does one learn from equilibrium shapes of two-dimensional islands on surfaces? journal, January 2001

Crystal-melt interface stresses: Atomistic simulation calculations for a Lennard-Jones binary alloy, Stillinger-Weber Si, and embedded atom method Ni journal, June 2007

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool journal, December 2009

The influence of step-step interactions on step wandering journal, December 1990

Erratum to “thermodynamics and statistical mechanics of the faceting of stepped Si(111)” [Surface Science 294 (1993) 219] journal, May 1994

Local and excess vibrational free energies of stepped metal surfaces journal, June 2003

Line stress of step edges at crystal surfaces journal, May 2011

The Ge(001) surface journal, December 2003

Structural stability and lattice defects in copper: Ab initio , tight-binding, and embedded-atom calculations journal, May 2001

Surface steps and surface morphology: understanding macroscopic phenomena from atomic observations journal, January 1994

New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres journal, October 1984

The Surface Tension of Solids journal, May 1950

Calculation of the γ / γ ′ interface free energy in the Ni–Al system by the capillary fluctuation method journal, April 2014

Anisotropic interfacial tension, contact angles, and line tensions: A graphics-processing-unit-based Monte Carlo study of the Ising model journal, December 2014

The equilibration of terrace width distributions on stepped surfaces journal, June 1992

Thermodynamics of coherent interfaces under mechanical stresses. II. Application to atomistic simulation of grain boundaries journal, June 2012

Solid-liquid interface free energy in binary systems: Theory and atomistic calculations for the (110) Cu–Ag interface journal, January 2009

Structural relaxations, vibrational dynamics and thermodynamics of vicinal surfaces journal, November 2003

All-electron first-principles investigations of the energetics of vicinal Cu surfaces journal, March 2006

Extended lattice gas interactions of Cu on Cu(111) and Cu(001): Ab initio evaluation and implications journal, March 2006

Energies of steps, kinks, and defects on Ag{100} and Ag{111} using the embedded atom method, and some consequences journal, October 1993

Finite-size effects in fluid interfaces journal, June 1990

Elastic field of a surface step: Atomistic simulations and anisotropic elastic theory journal, April 1996

Thermodynamics of coherent interfaces under mechanical stresses. I. Theory journal, June 2012

Phases, phase equilibria, and phase rules in low-dimensional systems journal, July 2015

First-principles step- and kink-formation energies on Cu(111)
journal, October 1999

Elastic effects on surface physics
journal, August 2004

Method for Computing the Anisotropy of the Solid-Liquid Interfacial Free Energy
journal, June 2001

Thermodynamics of Calcite Growth: Baseline for Understanding Biomineral Formation
journal, October 1998

Determination of Step Free Energies from Island Shape Fluctuations on Metal Surfaces
journal, May 1999

Nonequilibrium free-energy calculation of solids using LAMMPS
journal, February 2016

Step free energies at faceted solid-liquid interfaces from equilibrium molecular dynamics simulations
journal, December 2012

Calculation of the interfacial free energy of a fluid at a static wall by Gibbs–Cahn integration
journal, May 2010

Orientation dependence of the solid–liquid interface stress: atomistic calculations for copper
journal, September 2010

Steps on surfaces: experiment and theory
journal, September 1999

Thermodynamics and statistical mechanics of the faceting of stepped Si(111)
journal, September 1993

Temperature dependence of the surface free energy and surface stress: An atomistic calculation for Cu(110)
journal, January 2009

Determination of the solid-liquid interfacial free energy along a coexistence line by Gibbs–Cahn integration
journal, September 2009

Experimental determination of step energies from island shape fluctuations: A comparison to the equilibrium shape method for Cu(100), Cu(111), and Ag(111)
journal, August 2001

Equilibrium shape and interface roughening of small liquid Pb inclusions in solid Al
journal, December 2001

Novel Method for the Experimental Determination of Step Energies
journal, November 1999

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Step-Bunching Instability of Vicinal Surfaces under Stress
journal, October 1995

Einstein crystal as a reference system in free energy estimation using adiabatic switching
journal, January 1996

What does one learn from equilibrium shapes of two-dimensional islands on surfaces?
journal, January 2001

Crystal-melt interface stresses: Atomistic simulation calculations for a Lennard-Jones binary alloy, Stillinger-Weber Si, and embedded atom method Ni
journal, June 2007

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009

The influence of step-step interactions on step wandering
journal, December 1990

Erratum to “thermodynamics and statistical mechanics of the faceting of stepped Si(111)” [Surface Science 294 (1993) 219]
journal, May 1994

Local and excess vibrational free energies of stepped metal surfaces
journal, June 2003

Line stress of step edges at crystal surfaces
journal, May 2011

The Ge(001) surface
journal, December 2003

Structural stability and lattice defects in copper: Ab initio , tight-binding, and embedded-atom calculations
journal, May 2001

Surface steps and surface morphology: understanding macroscopic phenomena from atomic observations
journal, January 1994

New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres
journal, October 1984

The Surface Tension of Solids
journal, May 1950

Calculation of the γ / γ ′ interface free energy in the Ni–Al system by the capillary fluctuation method
journal, April 2014

Anisotropic interfacial tension, contact angles, and line tensions: A graphics-processing-unit-based Monte Carlo study of the Ising model
journal, December 2014

The equilibration of terrace width distributions on stepped surfaces
journal, June 1992

Thermodynamics of coherent interfaces under mechanical stresses. II. Application to atomistic simulation of grain boundaries
journal, June 2012

Solid-liquid interface free energy in binary systems: Theory and atomistic calculations for the (110) Cu–Ag interface
journal, January 2009

Structural relaxations, vibrational dynamics and thermodynamics of vicinal surfaces
journal, November 2003

All-electron first-principles investigations of the energetics of vicinal Cu surfaces
journal, March 2006

Extended lattice gas interactions of Cu on Cu(111) and Cu(001): Ab initio evaluation and implications
journal, March 2006

Energies of steps, kinks, and defects on Ag{100} and Ag{111} using the embedded atom method, and some consequences
journal, October 1993

Finite-size effects in fluid interfaces
journal, June 1990

Elastic field of a surface step: Atomistic simulations and anisotropic elastic theory
journal, April 1996

Thermodynamics of coherent interfaces under mechanical stresses. I. Theory
journal, June 2012

Phases, phase equilibria, and phase rules in low-dimensional systems
journal, July 2015