First-principles study of point defects at a semicoherent interface

Metsanurk, E.; Tamm, A.; Caro, A.; Aabloo, A.; Klintenberg, M.

doi:10.1038/srep07567

Title: First-principles study of point defects at a semicoherent interface

Abstract

Most of the atomistic modeling of semicoherent metal-metal interfaces has so far been based on the use of semiempirical interatomic potentials. Here, we show that key conclusions drawn from previous studies are in contradiction with more precise ab-initio calculations. In particular we find that single point defects do not delocalize, but remain compact near the interfacial plane in Cu-Nb multilayers. Lastly, we give a simple qualitative explanation for this difference on the basis of the well known limited transferability of empirical potentials.

Authors:

Metsanurk, E. ^[1]; Tamm, A. ^[2]; Caro, A. ^[3]; Aabloo, A. ^[2]; Klintenberg, M. ^[1]

Uppsala Univ. (Sweden)
Univ. of Tartu, Tartu (Estonia)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Publication Date:: Fri Dec 19 00:00:00 EST 2014

Research Org.:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE; European Union (EU)

OSTI Identifier:: 1259290

Grant/Contract Number:: 2008LANL1026

Resource Type:: Accepted Manuscript

Journal Name:: Scientific Reports

Additional Journal Information:: Journal Volume: 4; Journal ID: ISSN 2045-2322

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; structural properties; structure of solids and liquids; surfaces, interfaces and thin films

Citation Formats


                    Metsanurk, E., Tamm, A., Caro, A., Aabloo, A., and Klintenberg, M. First-principles study of point defects at a semicoherent interface.  United States: N. p., 2014. 
Web.  doi:10.1038/srep07567.

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                    Metsanurk, E., Tamm, A., Caro, A., Aabloo, A., & Klintenberg, M. First-principles study of point defects at a semicoherent interface.  United States.  https://doi.org/10.1038/srep07567

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                    Metsanurk, E., Tamm, A., Caro, A., Aabloo, A., and Klintenberg, M. Fri .  
"First-principles study of point defects at a semicoherent interface".  United States.  https://doi.org/10.1038/srep07567.  https://www.osti.gov/servlets/purl/1259290.

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@article{osti_1259290,

  title        = {First-principles study of point defects at a semicoherent interface},

  author       = {Metsanurk, E. and Tamm, A. and Caro, A. and Aabloo, A. and Klintenberg, M.},

  abstractNote = {Most of the atomistic modeling of semicoherent metal-metal interfaces has so far been based on the use of semiempirical interatomic potentials. Here, we show that key conclusions drawn from previous studies are in contradiction with more precise ab-initio calculations. In particular we find that single point defects do not delocalize, but remain compact near the interfacial plane in Cu-Nb multilayers. Lastly, we give a simple qualitative explanation for this difference on the basis of the well known limited transferability of empirical potentials.},

  doi          = {10.1038/srep07567},

  journal      = {Scientific Reports},

  number       = ,

  volume       = 4,

  place        = {United States},

  year         = {Fri Dec 19 00:00:00 EST 2014},

  month        = {Fri Dec 19 00:00:00 EST 2014}

}

Copy to clipboard

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Cited by: 11 works

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Works referenced in this record:

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Works referencing / citing this record:

Vacancy assisted He-interstitial clustering and their elemental interaction at fcc-bcc semicoherent metallic interface
journal, March 2018

Saikia, Ujjal; Sahariah, Munima B.; González, César
Scientific Reports, Vol. 8, Issue 1
DOI: 10.1038/s41598-018-22141-y

Vacancy assisted He-interstitial clustering and their elemental interaction at fcc-bcc semicoherent metallic interface
journal, March 2018

Saikia, Ujjal; Sahariah, Munima B.; González, César
Scientific Reports, Vol. 8, Issue 1
DOI: 10.1038/s41598-018-22141-y

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Similar Records

Title: First-principles study of point defects at a semicoherent interface

Abstract

Citation Formats

Structure–Property–Functionality of Bimetal Interfaces journal, September 2012

The radiation damage tolerance of ultra-high strength nanolayered composites journal, September 2007

Radiation tolerance of Cu/W multilayered nanocomposites journal, June 2011

Engineering Interface Structures and Thermal Stabilities via SPD Processing in Bulk Nanostructured Metals journal, February 2014

Interface Structure and Radiation Damage Resistance in Cu-Nb Multilayer Nanocomposites journal, April 2008

Dislocation mechanism of interface point defect migration journal, November 2010

Formation, migration, and clustering of delocalized vacancies and interstitials at a solid-state semicoherent interface journal, May 2012

Mechanism for recombination of radiation-induced point defects at interphase boundaries journal, January 2012

Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals journal, June 1984

Liquid-phase thermodynamics and structures in the Cu–Nb binary system journal, January 2013

Rolling textures in nanoscale Cu/Nb multilayers journal, December 2003

Structure of Kurdjumov–Sachs interfaces in simulations of a copper–niobium bilayer journal, January 2008

The influence of dilute heats of mixing on the atomic structures, defect energetics and mechanical properties of fcc–bcc interfaces journal, August 2010

Behavior of Vacancies and Interstitials at Semicoherent Interfaces journal, January 2013

Interatomic Potentials from First-Principles Calculations: The Force-Matching Method journal, June 1994

Force-matched embedded-atom method potential for niobium journal, April 2010

Ab initiomolecular dynamics for liquid metals journal, January 1993

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Generalized Gradient Approximation Made Simple journal, October 1996

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] journal, February 1997

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

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

The influence of dilute heats of mixing on the atomic structures, defect energetics and mechanical properties of fcc–bcc interfaces journal, August 2010

Engineering Interface Structures and Thermal Stabilities via SPD Processing in Bulk Nanostructured Metals journal, February 2014

Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals journal, April 1983

Comment on “Limits on the Time Variation of the Electromagnetic Fine-Structure Constant in the Low Energy Limit from Absorption Lines in the Spectra of Distant Quasars” journal, December 2007

SIMULATIONS OF COLLISION CASCADES IN Cu – Nb LAYERED COMPOSITES USING AN EAM INTERATOMIC POTENTIAL journal, September 2009

Interatomic Potentials from First-Principles Calculations: The Force-Matching Method journal, June 1994

Force-matched embedded-atom method potential for niobium text, January 2010

Vacancy assisted He-interstitial clustering and their elemental interaction at fcc-bcc semicoherent metallic interface journal, March 2018

Vacancy assisted He-interstitial clustering and their elemental interaction at fcc-bcc semicoherent metallic interface journal, March 2018

Structure–Property–Functionality of Bimetal Interfaces
journal, September 2012

The radiation damage tolerance of ultra-high strength nanolayered composites
journal, September 2007

Radiation tolerance of Cu/W multilayered nanocomposites
journal, June 2011

Engineering Interface Structures and Thermal Stabilities via SPD Processing in Bulk Nanostructured Metals
journal, February 2014

Interface Structure and Radiation Damage Resistance in Cu-Nb Multilayer Nanocomposites
journal, April 2008

Dislocation mechanism of interface point defect migration
journal, November 2010

Formation, migration, and clustering of delocalized vacancies and interstitials at a solid-state semicoherent interface
journal, May 2012

Mechanism for recombination of radiation-induced point defects at interphase boundaries
journal, January 2012

Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
journal, June 1984

Liquid-phase thermodynamics and structures in the Cu–Nb binary system
journal, January 2013

Rolling textures in nanoscale Cu/Nb multilayers
journal, December 2003

Structure of Kurdjumov–Sachs interfaces in simulations of a copper–niobium bilayer
journal, January 2008

The influence of dilute heats of mixing on the atomic structures, defect energetics and mechanical properties of fcc–bcc interfaces
journal, August 2010

Behavior of Vacancies and Interstitials at Semicoherent Interfaces
journal, January 2013

Interatomic Potentials from First-Principles Calculations: The Force-Matching Method
journal, June 1994

Force-matched embedded-atom method potential for niobium
journal, April 2010

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Generalized Gradient Approximation Made Simple
journal, October 1996

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997

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

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

The influence of dilute heats of mixing on the atomic structures, defect energetics and mechanical properties of fcc–bcc interfaces
journal, August 2010

Engineering Interface Structures and Thermal Stabilities via SPD Processing in Bulk Nanostructured Metals
journal, February 2014

Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals
journal, April 1983

Comment on “Limits on the Time Variation of the Electromagnetic Fine-Structure Constant in the Low Energy Limit from Absorption Lines in the Spectra of Distant Quasars”
journal, December 2007

SIMULATIONS OF COLLISION CASCADES IN Cu – Nb LAYERED COMPOSITES USING AN EAM INTERATOMIC POTENTIAL
journal, September 2009

Interatomic Potentials from First-Principles Calculations: The Force-Matching Method
journal, June 1994

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Vacancy assisted He-interstitial clustering and their elemental interaction at fcc-bcc semicoherent metallic interface
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