The thermodynamics of a liquid-solid interface at extreme conditions: A model close-packed system up to 100 GPa

Samanta, Amit; Belof, Jonathan L.

doi:10.1063/1.5028268

Title: The thermodynamics of a liquid-solid interface at extreme conditions: A model close-packed system up to 100 GPa

Abstract

The first experimental insight into the nature of the liquid-solid interface occurred with the pioneering experiments of Turnbull, which simultaneously demonstrated both that metals could be deeply undercooled (and therefore had relatively large barriers to nucleation) and that the inferred interfacial free energy γ was linearly proportional to the enthalpy of fusion [D. Turnbull, J. Appl. Phys. 21, 1022 (1950)]. By an atomistic simulation of a model face-centered cubic system via adiabatic free energy dynamics, we extend Turnbull’s result to the realm of high pressure and demonstrate that the interfacial free energy, evaluated along the melting curve, remains linear with the bulk enthalpy of fusion, even up to 100 GPa. This linear dependence of γ on pressure is shown to be a consequence of the entropy dominating the free energy of the interface in conjunction with the fact that the entropy of fusion does not vary greatly along the melting curve for simple monoatomic metals. Here, based on this observation, it appears that large undercoolings in liquid metals can be achieved even at very high pressure. Therefore, nucleation rates at high pressure are expected to be non-negligible, resulting in observable solidification kinetics.

Authors:

Samanta, Amit ^[1];

^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Publication Date:: Wed Sep 26 00:00:00 EDT 2018

Research Org.:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1502047

Alternate Identifier(s):: OSTI ID: 1474009

Report Number(s):: LLNL-JRNL-755173
Journal ID: ISSN 0021-9606; 942049

Grant/Contract Number:: AC52-07NA27344

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 149; Journal Issue: 12; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats


                    Samanta, Amit, and Belof, Jonathan L. The thermodynamics of a liquid-solid interface at extreme conditions: A model close-packed system up to 100 GPa.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5028268.

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                    Samanta, Amit, & Belof, Jonathan L. The thermodynamics of a liquid-solid interface at extreme conditions: A model close-packed system up to 100 GPa.  United States.  https://doi.org/10.1063/1.5028268

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                    Samanta, Amit, and Belof, Jonathan L. Wed .  
"The thermodynamics of a liquid-solid interface at extreme conditions: A model close-packed system up to 100 GPa".  United States.  https://doi.org/10.1063/1.5028268.  https://www.osti.gov/servlets/purl/1502047.

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@article{osti_1502047,

  title        = {The thermodynamics of a liquid-solid interface at extreme conditions: A model close-packed system up to 100 GPa},

  author       = {Samanta, Amit and Belof, Jonathan L.},

  abstractNote = {The first experimental insight into the nature of the liquid-solid interface occurred with the pioneering experiments of Turnbull, which simultaneously demonstrated both that metals could be deeply undercooled (and therefore had relatively large barriers to nucleation) and that the inferred interfacial free energy γ was linearly proportional to the enthalpy of fusion [D. Turnbull, J. Appl. Phys. 21, 1022 (1950)]. By an atomistic simulation of a model face-centered cubic system via adiabatic free energy dynamics, we extend Turnbull’s result to the realm of high pressure and demonstrate that the interfacial free energy, evaluated along the melting curve, remains linear with the bulk enthalpy of fusion, even up to 100 GPa. This linear dependence of γ on pressure is shown to be a consequence of the entropy dominating the free energy of the interface in conjunction with the fact that the entropy of fusion does not vary greatly along the melting curve for simple monoatomic metals. Here, based on this observation, it appears that large undercoolings in liquid metals can be achieved even at very high pressure. Therefore, nucleation rates at high pressure are expected to be non-negligible, resulting in observable solidification kinetics.},

  doi          = {10.1063/1.5028268},

  journal      = {Journal of Chemical Physics},

  number       = 12,

  volume       = 149,

  place        = {United States},

  year         = {Wed Sep 26 00:00:00 EDT 2018},

  month        = {Wed Sep 26 00:00:00 EDT 2018}

}

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Works referenced in this record:

Tension and Stiffness of the Hard Sphere Crystal-Fluid Interface
journal, May 2012

Härtel, A.; Oettel, M.; Rozas, R. E.
Physical Review Letters, Vol. 108, Issue 22
DOI: 10.1103/physrevlett.108.226101

Free energy models for ice VII and liquid water derived from pressure, entropy, and heat capacity relations
journal, August 2017

Myint, Philip C.; Benedict, Lorin X.; Belof, Jonathan L.
The Journal of Chemical Physics, Vol. 147, Issue 8
DOI: 10.1063/1.4989582

Solvent coarse-graining and the string method applied to the hydrophobic collapse of a hydrated chain
journal, August 2007

Miller, T. F.; Vanden-Eijnden, E.; Chandler, D.
Proceedings of the National Academy of Sciences, Vol. 104, Issue 37
DOI: 10.1073/pnas.0705830104

A metadynamics-based approach to sampling crystallisation events
journal, April 2009

Quigley, D.; Rodger, P. M.
Molecular Simulation, Vol. 35, Issue 7
DOI: 10.1080/08927020802647280

Compression Freezing Kinetics of Water to Ice VII
journal, July 2017

Gleason, A. E.; Bolme, C. A.; Galtier, E.
Physical Review Letters, Vol. 119, Issue 2
DOI: 10.1103/physrevlett.119.025701

A general strategy for designing seamless multiscale methods
journal, August 2009

E., Weinan; Ren, Weiqing; Vanden-Eijnden, Eric
Journal of Computational Physics, Vol. 228, Issue 15
DOI: 10.1016/j.jcp.2009.04.030

Critical Surface Phenomena at First-Order Bulk Transitions
journal, November 1982

Lipowsky, R.
Physical Review Letters, Vol. 49, Issue 21
DOI: 10.1103/physrevlett.49.1575

A structural model for the solid-liquid interface in monatomic systems
journal, June 1975

Spaepen, Frans
Acta Metallurgica, Vol. 23, Issue 6
DOI: 10.1016/0001-6160(75)90056-5

Measure-preserving integrators for molecular dynamics in the isothermal–isobaric ensemble derived from the Liouville operator
journal, May 2010

Yu, Tang-Qing; Alejandre, José; López-Rendón, Roberto
Chemical Physics, Vol. 370, Issue 1-3
DOI: 10.1016/j.chemphys.2010.02.014

Kinetics of Solidification of Supercooled Liquid Mercury Droplets
journal, March 1952

Turnbull, David
The Journal of Chemical Physics, Vol. 20, Issue 3
DOI: 10.1063/1.1700435

Optimization-Based String Method for Finding Minimum Energy Path
journal, August 2013

Samanta, Amit; E., Weinan
Communications in Computational Physics, Vol. 14, Issue 2
DOI: 10.4208/cicp.220212.030812a

Solid–liquid equilibrium for non-hydrostatic stress
journal, April 2004

Sekerka, Robert F.; Cahn, John W.
Acta Materialia, Vol. 52, Issue 6
DOI: 10.1016/j.actamat.2003.12.010

Formation of a crystal nucleus from liquid
journal, July 2010

Kawasaki, T.; Tanaka, H.
Proceedings of the National Academy of Sciences, Vol. 107, Issue 32
DOI: 10.1073/pnas.1001040107

Formation of Crystal Nuclei in Liquid Metals
journal, October 1950

Turnbull, D.
Journal of Applied Physics, Vol. 21, Issue 10
DOI: 10.1063/1.1699435

The Structure of Iron in Earth's Inner Core
journal, October 2010

Tateno, S.; Hirose, K.; Ohishi, Y.
Science, Vol. 330, Issue 6002
DOI: 10.1126/science.1194662

Free energy changes on freezing and melting ductile metals
journal, November 1993

Lynden-Bell, R. M.; Van Duijneveldt, J. S.; Frenkel, D.
Molecular Physics, Vol. 80, Issue 4
DOI: 10.1080/00268979300102661

Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions
journal, June 2014

Yu, Tang-Qing; Chen, Pei-Yang; Chen, Ming
The Journal of Chemical Physics, Vol. 140, Issue 21
DOI: 10.1063/1.4878665

Generalized Gaussian moment thermostatting: A new continuous dynamical approach to the canonical ensemble
journal, January 2000

Liu, Yi; Tuckerman, Mark E.
The Journal of Chemical Physics, Vol. 112, Issue 4
DOI: 10.1063/1.480769

Simulation of the hard-sphere crystal–melt interface
journal, June 1998

Davidchack, Ruslan L.; Laird, Brian B.
The Journal of Chemical Physics, Vol. 108, Issue 22
DOI: 10.1063/1.476396

A super-Earth transiting a nearby low-mass star
journal, December 2009

Charbonneau, David; Berta, Zachory K.; Irwin, Jonathan
Nature, Vol. 462, Issue 7275
DOI: 10.1038/nature08679

Observations on the nucleation of ice VII in compressed water
conference, January 2017

Stafford, Samuel J. P.; Chapman, David J.; Bland, Simon N.
SHOCK COMPRESSION OF CONDENSED MATTER - 2015: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedings
DOI: 10.1063/1.4971716

Microscopic mechanisms of equilibrium melting of a solid
journal, November 2014

Samanta, A.; Tuckerman, M. E.; Yu, T. -Q.
Science, Vol. 346, Issue 6210
DOI: 10.1126/science.1253810

A metastable limit for compressed liquid water
journal, March 2007

Dolan, D. H.; Knudson, M. D.; Hall, C. A.
Nature Physics, Vol. 3, Issue 5
DOI: 10.1038/nphys562

Elasticity and rheology of iron above 220 GPa and the nature of the Earth's inner core
journal, December 1998

Mao, Ho-kwang; Shu, Jinfu; Shen, Guoyin
Nature, Vol. 396, Issue 6713
DOI: 10.1038/25506

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

Frolov, T.; Mishin, Y.
Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 7
DOI: 10.1088/0965-0393/18/7/074003

Direct Calculation of the Hard-Sphere Crystal $/$ Melt Interfacial Free Energy
journal, November 2000

Davidchack, Ruslan L.; Laird, Brian B.
Physical Review Letters, Vol. 85, Issue 22
DOI: 10.1103/physrevlett.85.4751

Metadynamics simulations of ice nucleation and growth
journal, April 2008

Quigley, D.; Rodger, P. M.
The Journal of Chemical Physics, Vol. 128, Issue 15
DOI: 10.1063/1.2888999

The solid–liquid interfacial free energy of close-packed metals: Hard-spheres and the Turnbull coefficient
journal, August 2001

Laird, Brian B.
The Journal of Chemical Physics, Vol. 115, Issue 7
DOI: 10.1063/1.1391481

String method for the study of rare events
journal, August 2002

E., Weinan; Ren, Weiqing; Vanden-Eijnden, Eric
Physical Review B, Vol. 66, Issue 5
DOI: 10.1103/physrevb.66.052301

Optimal dynamos in the cores of terrestrial exoplanets: Magnetic field generation and detectability
journal, May 2011

Driscoll, Peter; Olson, Peter
Icarus, Vol. 213, Issue 1
DOI: 10.1016/j.icarus.2011.02.010

String method in collective variables: Minimum free energy paths and isocommittor surfaces
journal, July 2006

Maragliano, Luca; Fischer, Alexander; Vanden-Eijnden, Eric
The Journal of Chemical Physics, Vol. 125, Issue 2
DOI: 10.1063/1.2212942

Exploring the free energy surface using ab initio molecular dynamics
journal, April 2016

Samanta, Amit; Morales, Miguel A.; Schwegler, Eric
The Journal of Chemical Physics, Vol. 144, Issue 16
DOI: 10.1063/1.4945653

The surface tension in a structural model for the solid-liquid interface
journal, January 1976

Spaepen, Frans; Meyer, Robert B.
Scripta Metallurgica, Vol. 10, Issue 1
DOI: 10.1016/0036-9748(76)90323-9

Observation of Surface Melting
journal, January 1985

Frenken, Joost W. M.; Veen, J. F. van der
Physical Review Letters, Vol. 54, Issue 2
DOI: 10.1103/physrevlett.54.134

Nanosecond freezing of water under multiple shock wave compression: Optical transmission and imaging measurements
journal, November 2004

Dolan, D. H.; Gupta, Y. M.
The Journal of Chemical Physics, Vol. 121, Issue 18
DOI: 10.1063/1.1805499

Simplified and improved string method for computing the minimum energy paths in barrier-crossing events
journal, April 2007

E., Weinan; Ren, Weiqing; Vanden-Eijnden, Eric
The Journal of Chemical Physics, Vol. 126, Issue 16
DOI: 10.1063/1.2720838

Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations
journal, November 2017

Zepeda-Ruiz, L. A.; Sadigh, B.; Chernov, A. A.
The Journal of Chemical Physics, Vol. 147, Issue 19
DOI: 10.1063/1.4997595

Efficient and Direct Generation of Multidimensional Free Energy Surfaces via Adiabatic Dynamics without Coordinate Transformations
journal, December 2008

Abrams, Jerry B.; Tuckerman, Mark E.
The Journal of Physical Chemistry B, Vol. 112, Issue 49
DOI: 10.1021/jp805039u

Surface premelting
journal, January 1984

Nenow, D.
Progress in Crystal Growth and Characterization, Vol. 9, Issue 3-4
DOI: 10.1016/0146-3535(84)90081-9

Statistical mechanics of monatomic liquids
journal, October 1997

Wallace, Duane C.
Physical Review E, Vol. 56, Issue 4
DOI: 10.1103/physreve.56.4179

Constant pressure molecular dynamics algorithms
journal, September 1994

Martyna, Glenn J.; Tobias, Douglas J.; Klein, Michael L.
The Journal of Chemical Physics, Vol. 101, Issue 5
DOI: 10.1063/1.467468

Crystal-melt interfacial free energies in metals: fcc versus bcc
journal, January 2004

Sun, D. Y.; Asta, M.; Hoyt, J. J.
Physical Review B, Vol. 69, Issue 2
DOI: 10.1103/physrevb.69.020102

Effect of nonhydrostatic stresses on solid-fluid equilibrium. I. Bulk thermodynamics
journal, November 2010

Frolov, T.; Mishin, Y.
Physical Review B, Vol. 82, Issue 17
DOI: 10.1103/physrevb.82.174113

Effect of nonhydrostatic stresses on solid-fluid equilibrium. II. Interface thermodynamics
journal, November 2010

Frolov, T.; Mishin, Y.
Physical Review B, Vol. 82, Issue 17
DOI: 10.1103/physrevb.82.174114

Crystal Structure and Interaction Dependence of the Crystal-Melt Interfacial Free Energy
journal, March 2005

Davidchack, Ruslan L.; Laird, Brian B.
Physical Review Letters, Vol. 94, Issue 8
DOI: 10.1103/physrevlett.94.086102

Sampling saddle points on a free energy surface
journal, April 2014

Samanta, Amit; Chen, Ming; Yu, Tang-Qing
The Journal of Chemical Physics, Vol. 140, Issue 16
DOI: 10.1063/1.4869980

A structural model for the solid-liquid interface in monatomic systems
journal, April 1975

Spaepen, Frans
Scripta Metallurgica, Vol. 9, Issue 4
DOI: 10.1016/0036-9748(75)90195-7

Method for Computing the Anisotropy of the Solid-Liquid Interfacial Free Energy
text, January 2001

Asta, Mark; Hoyt, J. J.; Karma, Alain
The American Physical Society
DOI: 10.17877/de290r-12639

The surface tension in a structural model for the solid-liquid interface
journal, March 1976

Spaepen, Frans; Meyer, Robert B.
Scripta Metallurgica, Vol. 10, Issue 3
DOI: 10.1016/0036-9748(76)90374-4

A super-Earth transiting a nearby low-mass star
text, January 2009

Charbonneau, David; Berta, Zachory K.; Irwin, Jonathan
arXiv
DOI: 10.48550/arxiv.0912.3229

Tension and stiffness of the hard sphere crystal-fluid interface
text, January 2012

Härtel, Andreas; Oettel, Martin; Rozas, Roberto E.
arXiv
DOI: 10.48550/arxiv.1203.2857

Direct calculation of the hard-sphere crystal/melt interfacial free energy
text, January 2000

Davidchack, Ruslan L.; Laird, Brian B.
arXiv
DOI: 10.48550/arxiv.cond-mat/0007001

String Method for the Study of Rare Events
text, January 2002

E., Weinan; Ren, Weiqing; Vanden-Eijnden, Eric
arXiv
DOI: 10.48550/arxiv.cond-mat/0205527

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Title: The thermodynamics of a liquid-solid interface at extreme conditions: A model close-packed system up to 100 GPa

Abstract

Citation Formats

Tension and Stiffness of the Hard Sphere Crystal-Fluid Interface journal, May 2012

Free energy models for ice VII and liquid water derived from pressure, entropy, and heat capacity relations journal, August 2017

Solvent coarse-graining and the string method applied to the hydrophobic collapse of a hydrated chain journal, August 2007

A metadynamics-based approach to sampling crystallisation events journal, April 2009

Compression Freezing Kinetics of Water to Ice VII journal, July 2017

A general strategy for designing seamless multiscale methods journal, August 2009

Critical Surface Phenomena at First-Order Bulk Transitions journal, November 1982

A structural model for the solid-liquid interface in monatomic systems journal, June 1975

Measure-preserving integrators for molecular dynamics in the isothermal–isobaric ensemble derived from the Liouville operator journal, May 2010

Kinetics of Solidification of Supercooled Liquid Mercury Droplets journal, March 1952

Optimization-Based String Method for Finding Minimum Energy Path journal, August 2013

Solid–liquid equilibrium for non-hydrostatic stress journal, April 2004

Formation of a crystal nucleus from liquid journal, July 2010

Formation of Crystal Nuclei in Liquid Metals journal, October 1950

The Structure of Iron in Earth's Inner Core journal, October 2010

Free energy changes on freezing and melting ductile metals journal, November 1993

Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions journal, June 2014

Generalized Gaussian moment thermostatting: A new continuous dynamical approach to the canonical ensemble journal, January 2000

Simulation of the hard-sphere crystal–melt interface journal, June 1998

A super-Earth transiting a nearby low-mass star journal, December 2009

Observations on the nucleation of ice VII in compressed water conference, January 2017

Microscopic mechanisms of equilibrium melting of a solid journal, November 2014

A metastable limit for compressed liquid water journal, March 2007

Elasticity and rheology of iron above 220 GPa and the nature of the Earth's inner core journal, December 1998

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

Direct Calculation of the Hard-Sphere Crystal / Melt Interfacial Free Energy journal, November 2000

Metadynamics simulations of ice nucleation and growth journal, April 2008

The solid–liquid interfacial free energy of close-packed metals: Hard-spheres and the Turnbull coefficient journal, August 2001

String method for the study of rare events journal, August 2002

Optimal dynamos in the cores of terrestrial exoplanets: Magnetic field generation and detectability journal, May 2011

String method in collective variables: Minimum free energy paths and isocommittor surfaces journal, July 2006

Exploring the free energy surface using ab initio molecular dynamics journal, April 2016

The surface tension in a structural model for the solid-liquid interface journal, January 1976

Observation of Surface Melting journal, January 1985

Nanosecond freezing of water under multiple shock wave compression: Optical transmission and imaging measurements journal, November 2004

Simplified and improved string method for computing the minimum energy paths in barrier-crossing events journal, April 2007

Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations journal, November 2017

Efficient and Direct Generation of Multidimensional Free Energy Surfaces via Adiabatic Dynamics without Coordinate Transformations journal, December 2008

Surface premelting journal, January 1984

Statistical mechanics of monatomic liquids journal, October 1997

Constant pressure molecular dynamics algorithms journal, September 1994

Crystal-melt interfacial free energies in metals: fcc versus bcc journal, January 2004

Effect of nonhydrostatic stresses on solid-fluid equilibrium. I. Bulk thermodynamics journal, November 2010

Effect of nonhydrostatic stresses on solid-fluid equilibrium. II. Interface thermodynamics journal, November 2010

Crystal Structure and Interaction Dependence of the Crystal-Melt Interfacial Free Energy journal, March 2005

Sampling saddle points on a free energy surface journal, April 2014

A structural model for the solid-liquid interface in monatomic systems journal, April 1975

Method for Computing the Anisotropy of the Solid-Liquid Interfacial Free Energy text, January 2001

The surface tension in a structural model for the solid-liquid interface journal, March 1976

A super-Earth transiting a nearby low-mass star text, January 2009

Tension and stiffness of the hard sphere crystal-fluid interface text, January 2012

Direct calculation of the hard-sphere crystal/melt interfacial free energy text, January 2000

String Method for the Study of Rare Events text, January 2002

Tension and Stiffness of the Hard Sphere Crystal-Fluid Interface
journal, May 2012

Free energy models for ice VII and liquid water derived from pressure, entropy, and heat capacity relations
journal, August 2017

Solvent coarse-graining and the string method applied to the hydrophobic collapse of a hydrated chain
journal, August 2007

A metadynamics-based approach to sampling crystallisation events
journal, April 2009

Compression Freezing Kinetics of Water to Ice VII
journal, July 2017

A general strategy for designing seamless multiscale methods
journal, August 2009

Critical Surface Phenomena at First-Order Bulk Transitions
journal, November 1982

A structural model for the solid-liquid interface in monatomic systems
journal, June 1975

Measure-preserving integrators for molecular dynamics in the isothermal–isobaric ensemble derived from the Liouville operator
journal, May 2010

Kinetics of Solidification of Supercooled Liquid Mercury Droplets
journal, March 1952

Optimization-Based String Method for Finding Minimum Energy Path
journal, August 2013

Solid–liquid equilibrium for non-hydrostatic stress
journal, April 2004

Formation of a crystal nucleus from liquid
journal, July 2010

Formation of Crystal Nuclei in Liquid Metals
journal, October 1950

The Structure of Iron in Earth's Inner Core
journal, October 2010

Free energy changes on freezing and melting ductile metals
journal, November 1993

Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions
journal, June 2014

Generalized Gaussian moment thermostatting: A new continuous dynamical approach to the canonical ensemble
journal, January 2000

Simulation of the hard-sphere crystal–melt interface
journal, June 1998

A super-Earth transiting a nearby low-mass star
journal, December 2009

Observations on the nucleation of ice VII in compressed water
conference, January 2017

Microscopic mechanisms of equilibrium melting of a solid
journal, November 2014

A metastable limit for compressed liquid water
journal, March 2007

Elasticity and rheology of iron above 220 GPa and the nature of the Earth's inner core
journal, December 1998

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

Direct Calculation of the Hard-Sphere Crystal $/$ Melt Interfacial Free Energy
journal, November 2000

Metadynamics simulations of ice nucleation and growth
journal, April 2008

The solid–liquid interfacial free energy of close-packed metals: Hard-spheres and the Turnbull coefficient
journal, August 2001

String method for the study of rare events
journal, August 2002

Optimal dynamos in the cores of terrestrial exoplanets: Magnetic field generation and detectability
journal, May 2011

String method in collective variables: Minimum free energy paths and isocommittor surfaces
journal, July 2006

Exploring the free energy surface using ab initio molecular dynamics
journal, April 2016

The surface tension in a structural model for the solid-liquid interface
journal, January 1976

Observation of Surface Melting
journal, January 1985

Nanosecond freezing of water under multiple shock wave compression: Optical transmission and imaging measurements
journal, November 2004

Simplified and improved string method for computing the minimum energy paths in barrier-crossing events
journal, April 2007

Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations
journal, November 2017

Efficient and Direct Generation of Multidimensional Free Energy Surfaces via Adiabatic Dynamics without Coordinate Transformations
journal, December 2008

Surface premelting
journal, January 1984

Statistical mechanics of monatomic liquids
journal, October 1997

Constant pressure molecular dynamics algorithms
journal, September 1994

Crystal-melt interfacial free energies in metals: fcc versus bcc
journal, January 2004

Effect of nonhydrostatic stresses on solid-fluid equilibrium. I. Bulk thermodynamics
journal, November 2010

Effect of nonhydrostatic stresses on solid-fluid equilibrium. II. Interface thermodynamics
journal, November 2010

Crystal Structure and Interaction Dependence of the Crystal-Melt Interfacial Free Energy
journal, March 2005

Sampling saddle points on a free energy surface
journal, April 2014

A structural model for the solid-liquid interface in monatomic systems
journal, April 1975

Method for Computing the Anisotropy of the Solid-Liquid Interfacial Free Energy
text, January 2001

The surface tension in a structural model for the solid-liquid interface
journal, March 1976

A super-Earth transiting a nearby low-mass star
text, January 2009

Tension and stiffness of the hard sphere crystal-fluid interface
text, January 2012

Direct calculation of the hard-sphere crystal/melt interfacial free energy
text, January 2000

String Method for the Study of Rare Events
text, January 2002