Empirical oscillating potentials for alloys from ab initio fits and the prediction of quasicrystal-related structures in the Al-Cu-Sc system

Mihalkovič, Marek; Henley, C. L.

doi:10.1103/PhysRevB.85.092102

Title: Empirical oscillating potentials for alloys from ab initio fits and the prediction of quasicrystal-related structures in the Al-Cu-Sc system

Authors:: Mihalkovič, Marek; Henley, C. L.

Publication Date:: Mon Mar 19 00:00:00 EDT 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1104234

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 85 Journal Issue: 9; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Mihalkovič, Marek, and Henley, C. L. Empirical oscillating potentials for alloys from ab initio fits and the prediction of quasicrystal-related structures in the Al-Cu-Sc system.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevB.85.092102.

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                    Mihalkovič, Marek, & Henley, C. L. Empirical oscillating potentials for alloys from ab initio fits and the prediction of quasicrystal-related structures in the Al-Cu-Sc system.  United States.  https://doi.org/10.1103/PhysRevB.85.092102

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                    Mihalkovič, Marek, and Henley, C. L. Mon .  
"Empirical oscillating potentials for alloys from ab initio fits and the prediction of quasicrystal-related structures in the Al-Cu-Sc system".  United States.  https://doi.org/10.1103/PhysRevB.85.092102.

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@article{osti_1104234,

  title        = {Empirical oscillating potentials for alloys from ab initio fits and the prediction of quasicrystal-related structures in the Al-Cu-Sc system},

  author       = {Mihalkovič, Marek and Henley, C. L.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.85.092102},

  journal      = {Physical Review B},

  number       = 9,

  volume       = 85,

  place        = {United States},

  year         = {Mon Mar 19 00:00:00 EDT 2012},

  month        = {Mon Mar 19 00:00:00 EDT 2012}

}

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Works referenced in this record:

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Atomic structure of the binary icosahedral Yb–Cd quasicrystal
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First-principles interatomic potentials for transition-metal aluminides: Theory and trends across the $3 d$ series
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Cell-constrained melt-quench simulation of d -AlCoNi: Ni-rich versus Co-rich structures
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Mihalkovič, M.; Widom, M.; Henley, C. L.
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Title: Empirical oscillating potentials for alloys from ab initio fits and the prediction of quasicrystal-related structures in the Al-Cu-Sc system

Citation Formats

Application of the Embedded-Atom Method to Covalent Materials: A Semiempirical Potential for Silicon journal, December 1987

Accurate and simple analytic representation of the electron-gas correlation energy journal, June 1992

Total-energy-based prediction of a quasicrystal structure journal, March 2002

Density-functional formulation of the generalized pseudopotential theory journal, September 1977

Atomic structure of the binary icosahedral Yb–Cd quasicrystal journal, December 2006

First-principles interatomic potentials for transition-metal aluminides: Theory and trends across the 3 d series journal, October 1997

The Samson phase, β-Mg 2 Al 3 , revisited journal, June 2007

New icosahedral quasicrystals formed in Cu-based ternary alloys journal, June 2007

Ab initiomolecular dynamics for liquid metals journal, January 1993

Density-functional formulation of the generalized pseudopotential theory. II journal, August 1982

Replica Monte Carlo Simulation of Spin-Glasses journal, November 1986

Cell-constrained melt-quench simulation of d -AlCoNi: Ni-rich versus Co-rich structures journal, September 2010

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

Lattice dynamics of the Zn–Mg–Sc icosahedral quasicrystal and its Zn–Sc periodic 1/1 approximant journal, November 2007

Modified embedded-atom method interatomic potentials for the Mg − Al alloy system journal, February 2007

Icosahedral quasicrystal decoration models. II. Optimization under realistic Al-Mn potentials journal, April 1996

Application of the Embedded-Atom Method to Covalent Materials: A Semiempirical Potential for Silicon
journal, December 1987

Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992

Total-energy-based prediction of a quasicrystal structure
journal, March 2002

Density-functional formulation of the generalized pseudopotential theory
journal, September 1977

Atomic structure of the binary icosahedral Yb–Cd quasicrystal
journal, December 2006

First-principles interatomic potentials for transition-metal aluminides: Theory and trends across the $3 d$ series
journal, October 1997

The Samson phase, β-Mg ₂ Al ₃ , revisited
journal, June 2007

New icosahedral quasicrystals formed in Cu-based ternary alloys
journal, June 2007

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Density-functional formulation of the generalized pseudopotential theory. II
journal, August 1982

Replica Monte Carlo Simulation of Spin-Glasses
journal, November 1986

Cell-constrained melt-quench simulation of d -AlCoNi: Ni-rich versus Co-rich structures
journal, September 2010

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

Lattice dynamics of the Zn–Mg–Sc icosahedral quasicrystal and its Zn–Sc periodic 1/1 approximant
journal, November 2007

Modified embedded-atom method interatomic potentials for the $Mg − Al$ alloy system
journal, February 2007

Icosahedral quasicrystal decoration models. II. Optimization under realistic Al-Mn potentials
journal, April 1996