Structural, vibrational, and thermodynamic properties of ordered and disordered Ni 1 − x Pt x alloys from first-principles calculations

Shang, S. L.; Wang, Y.; Kim, D. E.; Zacherl, C. L.; Du, Y.; Liu, Z. K.

doi:10.1103/PhysRevB.83.144204

Title: Structural, vibrational, and thermodynamic properties of ordered and disordered Ni $_{1 - x}$ Pt $_{x}$ alloys from first-principles calculations

Authors:: Shang, S. L.; Wang, Y.; Kim, D. E.; Zacherl, C. L.; Du, Y.; Liu, Z. K.

Publication Date:: Mon Apr 18 00:00:00 EDT 2011

Sponsoring Org.:: USDOE

OSTI Identifier:: 1100259

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 83 Journal Issue: 14; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Shang, S. L., Wang, Y., Kim, D. E., Zacherl, C. L., Du, Y., and Liu, Z. K. Structural, vibrational, and thermodynamic properties of ordered and disordered Ni 1 − x Pt x alloys from first-principles calculations.  United States: N. p., 2011. 
Web.  doi:10.1103/PhysRevB.83.144204.

Copy to clipboard


                    Shang, S. L., Wang, Y., Kim, D. E., Zacherl, C. L., Du, Y., & Liu, Z. K. Structural, vibrational, and thermodynamic properties of ordered and disordered Ni 1 − x Pt x alloys from first-principles calculations.  United States.  https://doi.org/10.1103/PhysRevB.83.144204

Copy to clipboard


                    Shang, S. L., Wang, Y., Kim, D. E., Zacherl, C. L., Du, Y., and Liu, Z. K. Mon .  
"Structural, vibrational, and thermodynamic properties of ordered and disordered Ni 1 − x Pt x alloys from first-principles calculations".  United States.  https://doi.org/10.1103/PhysRevB.83.144204.

Copy to clipboard


                    
@article{osti_1100259,

  title        = {Structural, vibrational, and thermodynamic properties of ordered and disordered Ni 1 − x Pt x alloys from first-principles calculations},

  author       = {Shang, S. L. and Wang, Y. and Kim, D. E. and Zacherl, C. L. and Du, Y. and Liu, Z. K.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.83.144204},

  journal      = {Physical Review B},

  number       = 14,

  volume       = 83,

  place        = {United States},

  year         = {Mon Apr 18 00:00:00 EDT 2011},

  month        = {Mon Apr 18 00:00:00 EDT 2011}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.83.144204

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 42 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al
journal, February 2010

Shang, Shun-Li; Wang, Yi; Kim, DongEung
Computational Materials Science, Vol. 47, Issue 4
DOI: 10.1016/j.commatsci.2009.12.006

First-principles calculation of the thermodynamics of ${In}_{x} {Ga}_{1 - x} N$ alloys: Effect of lattice vibrations
journal, June 2006

Gan, C. K.; Feng, Y. P.; Srolovitz, D. J.
Physical Review B, Vol. 73, Issue 23
DOI: 10.1103/PhysRevB.73.235214

Hot corrosion and oxidation behavior of a novel Pt+Hf-modified γ′-Ni3Al+γ-Ni-based coating
journal, December 2006

Deodeshmukh, V.; Mu, N.; Li, B.
Surface and Coatings Technology, Vol. 201, Issue 7
DOI: 10.1016/j.surfcoat.2006.07.250

Thermal Barrier Coatings for Aeroengine Applications
journal, March 2006

Gleeson, Brian
Journal of Propulsion and Power, Vol. 22, Issue 2
DOI: 10.2514/1.20734

The effect of thermal agitaion on atomic arrangement in alloys—II
journal, October 1935

Bragg, William Lawrence; Williams, Evan James
Proceedings of the Royal Society of London. Series A - Mathematical and Physical Sciences, Vol. 151, Issue 874, p. 540-566
DOI: 10.1098/rspa.1935.0165

First-Principles Computation of the Vibrational Entropy of Ordered and Disordered ${Ni}_{3} Al$
journal, June 1998

van de Walle, A.; Ceder, G.; Waghmare, U. V.
Physical Review Letters, Vol. 80, Issue 22
DOI: 10.1103/PhysRevLett.80.4911

Density-functional theory applied to phase transformations in transition-metal alloys
journal, April 1983

Connolly, J. W. D.; Williams, A. R.
Physical Review B, Vol. 27, Issue 8
DOI: 10.1103/PhysRevB.27.5169

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

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

Automating first-principles phase diagram calculations
journal, August 2002

Walle, A.; Ceder, G.
Journal of Phase Equilibria, Vol. 23, Issue 4
DOI: 10.1361/105497102770331596

Magnetic properties of X–Pt (X = Fe,Co,Ni) alloy systems
journal, March 2004

Paudyal, Durga; Saha-Dasgupta, Tanusri; Mookerjee, Abhijit
Journal of Physics: Condensed Matter, Vol. 16, Issue 13
DOI: 10.1088/0953-8984/16/13/012

Phonons in random alloys: The itinerant coherent-potential approximation
journal, December 2002

Ghosh, Subhradip; Leath, P. L.; Cohen, Morrel H.
Physical Review B, Vol. 66, Issue 21
DOI: 10.1103/PhysRevB.66.214206

Local lattice relaxations in random metallic alloys: Effective tetrahedron model and supercell approach
journal, June 2003

Ruban, A. V.; Simak, S. I.; Shallcross, S.
Physical Review B, Vol. 67, Issue 21
DOI: 10.1103/PhysRevB.67.214302

Electronic structure of ordered and disordered ${Cu}_{3}$ Au and ${Cu}_{3}$ Pd
journal, May 1992

Lu, Z. W.; Wei, S. -H.; Zunger, Alex
Physical Review B, Vol. 45, Issue 18
DOI: 10.1103/PhysRevB.45.10314

Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations
journal, May 2004

Wang, Y.; Liu, Z. -K.; Chen, L. -Q.
Acta Materialia, Vol. 52, Issue 9
DOI: 10.1016/j.actamat.2004.02.014

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Kresse, G.; Hafner, J.
Physical Review B, Vol. 47, Issue 1, p. 558-561
DOI: 10.1103/PhysRevB.47.558

Algebraic Representation of Thermodynamic Properties and the Classification of Solutions
journal, February 1948

Redlich, Otto; Kister, A. T.
Industrial & Engineering Chemistry, Vol. 40, Issue 2
DOI: 10.1021/ie50458a036

First-principles theory of the evolution of vibrational properties with long-range order in ${GaInP}_{2}$
journal, April 1998

Ozoliņš, V.; Zunger, Alex
Physical Review B, Vol. 57, Issue 16
DOI: 10.1103/PhysRevB.57.R9404

Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit
journal, June 2009

van de Walle, Axel
Calphad, Vol. 33, Issue 2
DOI: 10.1016/j.calphad.2008.12.005

High-precision sampling for Brillouin-zone integration in metals
journal, August 1989

Methfessel, M.; Paxton, A. T.
Physical Review B, Vol. 40, Issue 6
DOI: 10.1103/PhysRevB.40.3616

First-principles study of elastic and phonon properties of the heavy fermion compound CeMg
journal, May 2009

Shang, S. L.; Hector Jr, L. G.; Wang, Y.
Journal of Physics: Condensed Matter, Vol. 21, Issue 24
DOI: 10.1088/0953-8984/21/24/246001

Thermodynamic fluctuations between magnetic states from first-principles phonon calculations: The case of bcc Fe
journal, July 2010

Shang, Shun-Li; Wang, Yi; Liu, Zi-Kui
Physical Review B, Vol. 82, Issue 1
DOI: 10.1103/PhysRevB.82.014425

Elastic properties of cubic and rhombohedral ${BiFeO}_{3}$ from first-principles calculations
journal, August 2009

Shang, S. L.; Sheng, G.; Wang, Y.
Physical Review B, Vol. 80, Issue 5
DOI: 10.1103/PhysRevB.80.052102

Thermodynamic properties of binary hcp solution phases from special quasirandom structures
journal, July 2006

Shin, Dongwon; Arróyave, Raymundo; Liu, Zi-Kui
Physical Review B, Vol. 74, Issue 2
DOI: 10.1103/PhysRevB.74.024204

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

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

First-Principles Calculations and CALPHAD Modeling of Thermodynamics
journal, September 2009

Liu, Zi-Kui
Journal of Phase Equilibria and Diffusion, Vol. 30, Issue 5
DOI: 10.1007/s11669-009-9570-6

Materials Design for the Next Generation Thermal Barrier Coatings
journal, August 2003

Clarke, D. R.; Levi, C. G.
Annual Review of Materials Research, Vol. 33, Issue 1
DOI: 10.1146/annurev.matsci.33.011403.113718

Adaptive Crystal Structures: CuAu and NiPt
journal, January 2003

Sanati, M.; Wang, L. G.; Zunger, Alex
Physical Review Letters, Vol. 90, Issue 4
DOI: 10.1103/PhysRevLett.90.045502

Special points for Brillouin-zone integrations
journal, June 1976

Monkhorst, Hendrik J.; Pack, James D.
Physical Review B, Vol. 13, Issue 12, p. 5188-5192
DOI: 10.1103/PhysRevB.13.5188

Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys
journal, September 2005

Curtarolo, Stefano; Morgan, Dane; Ceder, Gerbrand
Calphad, Vol. 29, Issue 3
DOI: 10.1016/j.calphad.2005.01.002

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

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

First-principles study of binary bcc alloys using special quasirandom structures
journal, June 2004

Jiang, Chao; Wolverton, C.; Sofo, Jorge
Physical Review B, Vol. 69, Issue 21
DOI: 10.1103/PhysRevB.69.214202

First-principles computation of the vibrational entropy of ordered and disordered ${Pd}_{3} V$
journal, March 2000

van de Walle, A.; Ceder, G.
Physical Review B, Vol. 61, Issue 9
DOI: 10.1103/PhysRevB.61.5972

Thermodynamic fluctuations in magnetic states: Fe ₃ Pt as a prototype
journal, December 2010

Wang, Y.; Shang, S. L.; Zhang, H.
Philosophical Magazine Letters, Vol. 90, Issue 12
DOI: 10.1080/09500839.2010.508446

The Ni-Pt (Nickel-Platinum) system
journal, June 1989

Nash, P.; Singleton, M. F.
Bulletin of Alloy Phase Diagrams, Vol. 10, Issue 3
DOI: 10.1007/BF02877507

First-principles elastic constants of α- and θ-Al2O3
journal, March 2007

Shang, Shunli; Wang, Yi; Liu, Zi-Kui
Applied Physics Letters, Vol. 90, Issue 10
DOI: 10.1063/1.2711762

Phonon dispersion relations in the disordered ${Ni}_{1 - x} {Pt}_{x}$ system
journal, March 1979

Tsunoda, Y.; Kunitomi, N.; Wakabayashi, N.
Physical Review B, Vol. 19, Issue 6
DOI: 10.1103/PhysRevB.19.2876

Topological short-range disorder in ${Au}_{1 - x}$ ${Ni}_{x}$ solid solutions: An extended x-ray-absorption fine-structure spectroscopy and computer-simulation study
journal, September 1988

Renaud, G.; Motta, N.; Lançon, F.
Physical Review B, Vol. 38, Issue 9
DOI: 10.1103/PhysRevB.38.5944

Electronic structure of random ${Ag}_{0.5}$ ${Pd}_{0.5}$ and ${Ag}_{0.5}$ ${Au}_{0.5}$ alloys
journal, November 1991

Lu, Z. W.; Wei, S. -H.; Zunger, Alex
Physical Review B, Vol. 44, Issue 19
DOI: 10.1103/PhysRevB.44.10470

First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al–TM (TM=Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods
journal, August 2008

Ghosh, G.; van de Walle, A.; Asta, M.
Acta Materialia, Vol. 56, Issue 13
DOI: 10.1016/j.actamat.2008.03.006

The alloy theoretic automated toolkit: A user guide
journal, December 2002

van de Walle, A.; Asta, M.; Ceder, G.
Calphad, Vol. 26, Issue 4
DOI: 10.1016/S0364-5916(02)80006-2

First-principles theory of vibrational effects on the phase stability of Cu-Au compounds and alloys
journal, September 1998

Ozoliņš, V.; Wolverton, C.; Zunger, Alex
Physical Review B, Vol. 58, Issue 10
DOI: 10.1103/PhysRevB.58.R5897

Phase stability in $α$ - and $β$ -rhombohedral boron
journal, March 2007

Shang, Shunli; Wang, Yi; Arroyave, Raymundo
Physical Review B, Vol. 75, Issue 9
DOI: 10.1103/PhysRevB.75.092101

Effects of bond coat misfit strains on the rumpling of thermally grown oxides
journal, July 2006

Davis, A. W.; Evans, A. G.
Metallurgical and Materials Transactions A, Vol. 37, Issue 7
DOI: 10.1007/BF02586129

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

Perdew, John P.; Wang, Yue
Physical Review B, Vol. 45, Issue 23, p. 13244-13249
DOI: 10.1103/PhysRevB.45.13244

Vibrational Properties of Imperfect Crystals with Large Defect Concentrations
journal, April 1967

Taylor, D. W.
Physical Review, Vol. 156, Issue 3
DOI: 10.1103/PhysRev.156.1017

Special quasirandom structures
journal, July 1990

Zunger, Alex; Wei, S.-H.; Ferreira, L. G.
Physical Review Letters, Vol. 65, Issue 3, p. 353-356
DOI: 10.1103/PhysRevLett.65.353

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980

Ceperley, D. M.; Alder, B. J.
Physical Review Letters, Vol. 45, Issue 7, p. 566-569
DOI: 10.1103/PhysRevLett.45.566

First-principles calculations of pure elements: Equations of state and elastic stiffness constants
journal, June 2010

Shang, S. L.; Saengdeejing, A.; Mei, Z. G.
Computational Materials Science, Vol. 48, Issue 4
DOI: 10.1016/j.commatsci.2010.03.041

Entropy favored ordering: Phase stability of Ni3Pt revisited by first-principles
journal, May 2010

Shang, Shun-Li; Wang, Yi; Du, Yong
Intermetallics, Vol. 18, Issue 5
DOI: 10.1016/j.intermet.2010.01.011

Effects of spin structures on phonons in BaFe2As2
journal, July 2010

Wang, Y.; Shang, S. L.; Hui, X. D.
Applied Physics Letters, Vol. 97, Issue 2
DOI: 10.1063/1.3464166

The effect of lattice vibrations on substitutional alloy thermodynamics
journal, January 2002

van de Walle, A.; Ceder, G.
Reviews of Modern Physics, Vol. 74, Issue 1
DOI: 10.1103/RevModPhys.74.11

Crystal structure and stability of complex precipitate phases in Al–Cu–Mg–(Si) and Al–Zn–Mg alloys
journal, September 2001

Wolverton, C.
Acta Materialia, Vol. 49, Issue 16
DOI: 10.1016/S1359-6454(01)00229-4

Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994

Blöchl, Peter E.; Jepsen, O.; Andersen, O. K.
Physical Review B, Vol. 49, Issue 23
DOI: 10.1103/PhysRevB.49.16223

First-principles statistical mechanics of structural stability of intermetallic compounds
journal, July 1991

Lu, Z. W.; Wei, S. -H.; Zunger, Alex
Physical Review B, Vol. 44, Issue 2
DOI: 10.1103/PhysRevB.44.512

Neutron study of magnetic-moment distribution in Ni-Pt alloys
journal, June 1980

Parra, R. E.; Cable, J. W.
Physical Review B, Vol. 21, Issue 12
DOI: 10.1103/PhysRevB.21.5494

Magnetic thermodynamics of fcc Ni from first-principles partition function approach
journal, December 2010

Shang, Shun-Li; Saal, James E.; Mei, Zhi-Gang
Journal of Applied Physics, Vol. 108, Issue 12
DOI: 10.1063/1.3524480

Thermal Barrier Coatings for Gas-Turbine Engine Applications
journal, April 2002

Padture, N. P.
Science, Vol. 296, Issue 5566
DOI: 10.1126/science.1068609

Similar Records in DOE PAGES and OSTI.GOV collections:

Thermal conductivity of bulk and nanowire Mg $_{2}$ Si $_{x}$ Sn $_{1 - x}$ alloys from first principles

Journal Article Li, Wu ; Lindsay, L. ; Broido, D. A. ; ... - Physical Review. B, Condensed Matter and Materials Physics
https://doi.org/10.1103/PhysRevB.86.174307
Structural and magnetic properties in the quantum $S = \frac{1}{2}$ dimer system Ba $_{3}$ (Cr $_{1 - x}$ V $_{x}$ ) $_{2}$ O $_{8}$ with site disorder

Journal Article Hong, Tao ; Zhu, L. Y. ; Ke, X. ; ... - Physical Review B
Cited by 4
https://doi.org/10.1103/PhysRevB.87.144427
Electron Transport Properties of ${Al}_{x} {Ga}_{1 - x} N / Ga N$ Transistors Based on First-Principles Calculations and Boltzmann-Equation Monte Carlo Simulations

Journal Article Fang, Jingtian ; Fischetti, Massimo V. ; Schrimpf, Ronald D. ; ... - Physical Review Applied

High-electron-mobility transistors (HEMTs) based on Al_xGa_1–xN/GaN heterostructures have great potential for applications in power electronics and radio frequency applications. Operating under large bias and electric fields, hot electrons are present in the channel where they can activate preexisting benign defects that cause scattering or carrier trapping, resulting in device degradation, such as threshold-voltage shifts and transconductance degradation. We report a comprehensive investigation of the electron transport properties of wurtzite-phase GaN and AlN and of an Al_0.25Ga_0.75N/GaN HEMT by solving the Boltzmann transport equation with a synchronous ensemble Monte Carlo technique and employing first-principles electronic properties, including the full energy bands,more »« less
Cited by 15
https://doi.org/10.1103/PhysRevApplied.11.044045

Full Text Available
Phonon conduction in PbSe, PbTe, and PbTe $_{1 - x}$ Se $_{x}$ from first-principles calculations

Journal Article Tian, Zhiting ; Garg, Jivtesh ; Esfarjani, Keivan ; ... - Physical Review. B, Condensed Matter and Materials Physics
https://doi.org/10.1103/PhysRevB.85.184303
Phonon conduction in PbSe, PbTe, and PbTe $_{1 - x}$ Se $_{x}$ from first-principles calculations

Journal Article Tian, Zhiting ; Garg, Jivtesh ; Esfarjani, Keivan ; ... - Physical Review B
Cited by 394
https://doi.org/10.1103/PhysRevB.85.184303

Similar Records

Title: Structural, vibrational, and thermodynamic properties of ordered and disordered Ni 1 − x Pt x alloys from first-principles calculations

Citation Formats

First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al journal, February 2010

First-principles calculation of the thermodynamics of In x Ga 1 − x N alloys: Effect of lattice vibrations journal, June 2006

Hot corrosion and oxidation behavior of a novel Pt+Hf-modified γ′-Ni3Al+γ-Ni-based coating journal, December 2006

Thermal Barrier Coatings for Aeroengine Applications journal, March 2006

The effect of thermal agitaion on atomic arrangement in alloys—II journal, October 1935

First-Principles Computation of the Vibrational Entropy of Ordered and Disordered Ni 3 Al journal, June 1998

Density-functional theory applied to phase transformations in transition-metal alloys journal, April 1983

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

Automating first-principles phase diagram calculations journal, August 2002

Magnetic properties of X–Pt (X = Fe,Co,Ni) alloy systems journal, March 2004

Phonons in random alloys: The itinerant coherent-potential approximation journal, December 2002

Local lattice relaxations in random metallic alloys: Effective tetrahedron model and supercell approach journal, June 2003

Electronic structure of ordered and disordered Cu 3 Au and Cu 3 Pd journal, May 1992

Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations journal, May 2004

Ab initiomolecular dynamics for liquid metals journal, January 1993

Algebraic Representation of Thermodynamic Properties and the Classification of Solutions journal, February 1948

First-principles theory of the evolution of vibrational properties with long-range order in GaInP 2 journal, April 1998

Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit journal, June 2009

High-precision sampling for Brillouin-zone integration in metals journal, August 1989

First-principles study of elastic and phonon properties of the heavy fermion compound CeMg journal, May 2009

Thermodynamic fluctuations between magnetic states from first-principles phonon calculations: The case of bcc Fe journal, July 2010

Elastic properties of cubic and rhombohedral BiFeO 3 from first-principles calculations journal, August 2009

Thermodynamic properties of binary hcp solution phases from special quasirandom structures journal, July 2006

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

First-Principles Calculations and CALPHAD Modeling of Thermodynamics journal, September 2009

Materials Design for the Next Generation Thermal Barrier Coatings journal, August 2003

Adaptive Crystal Structures: CuAu and NiPt journal, January 2003

Special points for Brillouin-zone integrations journal, June 1976

Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys journal, September 2005

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

First-principles study of binary bcc alloys using special quasirandom structures journal, June 2004

First-principles computation of the vibrational entropy of ordered and disordered Pd 3 V journal, March 2000

Thermodynamic fluctuations in magnetic states: Fe 3 Pt as a prototype journal, December 2010

The Ni-Pt (Nickel-Platinum) system journal, June 1989

First-principles elastic constants of α- and θ-Al2O3 journal, March 2007

Phonon dispersion relations in the disordered Ni 1 − x Pt x system journal, March 1979

Topological short-range disorder in Au 1 − x Ni x solid solutions: An extended x-ray-absorption fine-structure spectroscopy and computer-simulation study journal, September 1988

Electronic structure of random Ag 0.5 Pd 0.5 and Ag 0.5 Au 0.5 alloys journal, November 1991

First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al–TM (TM=Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods journal, August 2008

The alloy theoretic automated toolkit: A user guide journal, December 2002

First-principles theory of vibrational effects on the phase stability of Cu-Au compounds and alloys journal, September 1998

Phase stability in α - and β -rhombohedral boron journal, March 2007

Effects of bond coat misfit strains on the rumpling of thermally grown oxides journal, July 2006

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

Vibrational Properties of Imperfect Crystals with Large Defect Concentrations journal, April 1967

Special quasirandom structures journal, July 1990

Ground State of the Electron Gas by a Stochastic Method journal, August 1980

First-principles calculations of pure elements: Equations of state and elastic stiffness constants journal, June 2010

Entropy favored ordering: Phase stability of Ni3Pt revisited by first-principles journal, May 2010

Effects of spin structures on phonons in BaFe2As2 journal, July 2010

The effect of lattice vibrations on substitutional alloy thermodynamics journal, January 2002

Crystal structure and stability of complex precipitate phases in Al–Cu–Mg–(Si) and Al–Zn–Mg alloys journal, September 2001

Improved tetrahedron method for Brillouin-zone integrations journal, June 1994

First-principles statistical mechanics of structural stability of intermetallic compounds journal, July 1991

Neutron study of magnetic-moment distribution in Ni-Pt alloys journal, June 1980

Magnetic thermodynamics of fcc Ni from first-principles partition function approach journal, December 2010

Thermal Barrier Coatings for Gas-Turbine Engine Applications journal, April 2002

Title: Structural, vibrational, and thermodynamic properties of ordered and disordered Ni $_{1 - x}$ Pt $_{x}$ alloys from first-principles calculations

First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al
journal, February 2010

First-principles calculation of the thermodynamics of ${In}_{x} {Ga}_{1 - x} N$ alloys: Effect of lattice vibrations
journal, June 2006

Hot corrosion and oxidation behavior of a novel Pt+Hf-modified γ′-Ni3Al+γ-Ni-based coating
journal, December 2006

Thermal Barrier Coatings for Aeroengine Applications
journal, March 2006

The effect of thermal agitaion on atomic arrangement in alloys—II
journal, October 1935

First-Principles Computation of the Vibrational Entropy of Ordered and Disordered ${Ni}_{3} Al$
journal, June 1998

Density-functional theory applied to phase transformations in transition-metal alloys
journal, April 1983

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

Automating first-principles phase diagram calculations
journal, August 2002

Magnetic properties of X–Pt (X = Fe,Co,Ni) alloy systems
journal, March 2004

Phonons in random alloys: The itinerant coherent-potential approximation
journal, December 2002

Local lattice relaxations in random metallic alloys: Effective tetrahedron model and supercell approach
journal, June 2003

Electronic structure of ordered and disordered ${Cu}_{3}$ Au and ${Cu}_{3}$ Pd
journal, May 1992

Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations
journal, May 2004

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Algebraic Representation of Thermodynamic Properties and the Classification of Solutions
journal, February 1948

First-principles theory of the evolution of vibrational properties with long-range order in ${GaInP}_{2}$
journal, April 1998

Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit
journal, June 2009

High-precision sampling for Brillouin-zone integration in metals
journal, August 1989

First-principles study of elastic and phonon properties of the heavy fermion compound CeMg
journal, May 2009

Thermodynamic fluctuations between magnetic states from first-principles phonon calculations: The case of bcc Fe
journal, July 2010

Elastic properties of cubic and rhombohedral ${BiFeO}_{3}$ from first-principles calculations
journal, August 2009

Thermodynamic properties of binary hcp solution phases from special quasirandom structures
journal, July 2006

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

First-Principles Calculations and CALPHAD Modeling of Thermodynamics
journal, September 2009

Materials Design for the Next Generation Thermal Barrier Coatings
journal, August 2003

Adaptive Crystal Structures: CuAu and NiPt
journal, January 2003

Special points for Brillouin-zone integrations
journal, June 1976

Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys
journal, September 2005

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

First-principles study of binary bcc alloys using special quasirandom structures
journal, June 2004

First-principles computation of the vibrational entropy of ordered and disordered ${Pd}_{3} V$
journal, March 2000

Thermodynamic fluctuations in magnetic states: Fe ₃ Pt as a prototype
journal, December 2010

The Ni-Pt (Nickel-Platinum) system
journal, June 1989

First-principles elastic constants of α- and θ-Al2O3
journal, March 2007

Phonon dispersion relations in the disordered ${Ni}_{1 - x} {Pt}_{x}$ system
journal, March 1979

Topological short-range disorder in ${Au}_{1 - x}$ ${Ni}_{x}$ solid solutions: An extended x-ray-absorption fine-structure spectroscopy and computer-simulation study
journal, September 1988

Electronic structure of random ${Ag}_{0.5}$ ${Pd}_{0.5}$ and ${Ag}_{0.5}$ ${Au}_{0.5}$ alloys
journal, November 1991

First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al–TM (TM=Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods
journal, August 2008

The alloy theoretic automated toolkit: A user guide
journal, December 2002

First-principles theory of vibrational effects on the phase stability of Cu-Au compounds and alloys
journal, September 1998

Phase stability in $α$ - and $β$ -rhombohedral boron
journal, March 2007

Effects of bond coat misfit strains on the rumpling of thermally grown oxides
journal, July 2006

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

Vibrational Properties of Imperfect Crystals with Large Defect Concentrations
journal, April 1967

Special quasirandom structures
journal, July 1990

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980

First-principles calculations of pure elements: Equations of state and elastic stiffness constants
journal, June 2010

Entropy favored ordering: Phase stability of Ni3Pt revisited by first-principles
journal, May 2010

Effects of spin structures on phonons in BaFe2As2
journal, July 2010

The effect of lattice vibrations on substitutional alloy thermodynamics
journal, January 2002

Crystal structure and stability of complex precipitate phases in Al–Cu–Mg–(Si) and Al–Zn–Mg alloys
journal, September 2001

Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994

First-principles statistical mechanics of structural stability of intermetallic compounds
journal, July 1991

Neutron study of magnetic-moment distribution in Ni-Pt alloys
journal, June 1980

Magnetic thermodynamics of fcc Ni from first-principles partition function approach
journal, December 2010

Thermal Barrier Coatings for Gas-Turbine Engine Applications
journal, April 2002