Phase stability, ordering tendencies, and magnetism in single-phase fcc Au-Fe nanoalloys

Zhuravlev, I. A.; Barabash, S. V.; An, J. M.; Belashchenko, K. D.

doi:10.1103/PhysRevB.96.134109

Title: Phase stability, ordering tendencies, and magnetism in single-phase fcc Au-Fe nanoalloys

Journal Article · Sun Oct 01 00:00:00 EDT 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.96.134109· OSTI ID:1399581

Zhuravlev, I. A. ^[1]; Barabash, S. V. ^[2]; An, J. M. ^[1];

^[1]

Univ. of Nebraska, Lincoln, NE (United States). Dept. of Physics and Astronomy, Nebraska Center for Materials and Nanoscience
Univ. of Nebraska, Lincoln, NE (United States). Dept. of Physics and Astronomy, Nebraska Center for Materials and Nanoscience; Intermolecular Inc., San Jose, CA (United States)

Bulk Au-Fe alloys separate into Au-based fcc and Fe-based bcc phases, but L1₀ and L1₂ orderings were reported in single-phase Au-Fe nanoparticles. Motivated by these observations, we study the structural and ordering energetics in this alloy by combining density functional theory (DFT) calculations with effective Hamiltonian techniques: a cluster expansion with structural filters, and the configuration-dependent lattice deformation model. The phase separation tendency in Au-Fe persists even if the fcc-bcc decomposition is suppressed. The relative stability of disordered bcc and fcc phases observed in nanoparticles is reproduced, but the fully ordered L1₀ AuFe, L1₂ Au₃Fe, and L1₂ AuFe₃ structures are unstable in DFT. But, a tendency to form concentration waves at the corresponding [001] ordering vector is revealed in nearly-random alloys in a certain range of concentrations. Furthermore, this incipient ordering requires enrichment by Fe relative to the equiatomic composition, which may occur in the core of a nanoparticle due to the segregation of Au to the surface. Effects of magnetism on the chemical ordering are also discussed.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Univ. of Nebraska, Lincoln, NE (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001269

OSTI ID:: 1399581

Alternate ID(s):: OSTI ID: 1399641

Journal Information:: Physical Review B, Vol. 96, Issue 13; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 11 works

Citation information provided by
Web of Science

References (58)

Microscopic first-principles model of strain-induced interaction in concentrated size-mismatched alloys Zhuravlev, I. A.; An, J. M.; Belashchenko, K. D. Physical Review B, Vol. 90, Issue 21 https://doi.org/10.1103/PhysRevB.90.214108	journal	December 2014
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Magnetic and transport properties of Fe‐Au and Co‐Au films McGuire, T. R.; Aboaf, J. A.; Klokholm, E. Journal of Applied Physics, Vol. 52, Issue 3 https://doi.org/10.1063/1.328879	journal	March 1981
Calculation of the lattice constant of solids with semilocal functionals Haas, Philipp; Tran, Fabien; Blaha, Peter Physical Review B, Vol. 79, Issue 8 https://doi.org/10.1103/PhysRevB.79.085104	journal	February 2009
Defect-mediated nucleation of α-iron in Au-Fe alloys Fratzl, P.; Langmayr, F.; Yoshida, Y. Physical Review B, Vol. 44, Issue 9 https://doi.org/10.1103/PhysRevB.44.4192	journal	September 1991
Competition between ordering, twinning, and segregation in binary magnetic 3d-5d nanoparticles: A supercomputing perspective Gruner, Markus E.; Entel, Peter International Journal of Quantum Chemistry, Vol. 112, Issue 1 https://doi.org/10.1002/qua.23254	journal	October 2011
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Ferromagnetic phases of bcc and fcc Fe, Co, and Ni Moruzzi, V. L.; Marcus, P. M.; Schwarz, K. Physical Review B, Vol. 34, Issue 3 https://doi.org/10.1103/PhysRevB.34.1784	journal	August 1986
Effects of alloying and strain on the magnetic properties of Fe $_{16}$ N $_{2}$ Ke, Liqin; Belashchenko, Kirill D.; van Schilfgaarde, Mark Physical Review B, Vol. 88, Issue 2 https://doi.org/10.1103/PhysRevB.88.024404	journal	July 2013
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis Vosko, S. H.; Wilk, L.; Nusair, M. Canadian Journal of Physics, Vol. 58, Issue 8 https://doi.org/10.1139/p80-159	journal	August 1980
X-Ray and Neutron Diffraction in Nonideal Crystals Krivoglaz, Mikhail A.; Baryakhtar, V. G.; Ivanov, M. A. Springer Berlin, Heidelberg https://doi.org/10.1007/978-3-642-74291-0	book	January 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Point defects in face-centred cubic lattice—I distortion around defects Kanzaki, H. Journal of Physics and Chemistry of Solids, Vol. 2, Issue 1 https://doi.org/10.1016/0022-3697(57)90003-3	journal	March 1957
Generalized cluster description of multicomponent systems Sanchez, J. M.; Ducastelle, F.; Gratias, D. Physica A: Statistical Mechanics and its Applications, Vol. 128, Issue 1-2 https://doi.org/10.1016/0378-4371(84)90096-7	journal	November 1984
Formation of non-equilibrium Fe-Au solid solutions in nanoclusters Mukherjee, P.; Zhou, Lin; Kramer, M. J. Applied Physics Letters, Vol. 102, Issue 24 https://doi.org/10.1063/1.4811412	journal	June 2013
Automating first-principles phase diagram calculations Walle, A.; Ceder, G. Journal of Phase Equilibria, Vol. 23, Issue 4 https://doi.org/10.1361/105497102770331596	journal	August 2002
Electronic Correlations at the $α − γ$ Structural Phase Transition in Paramagnetic Iron Leonov, I.; Poteryaev, A. I.; Anisimov, V. I. Physical Review Letters, Vol. 106, Issue 10 https://doi.org/10.1103/PhysRevLett.106.106405	journal	March 2011
Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams Walle, A. van de; Asta, M. Modelling and Simulation in Materials Science and Engineering, Vol. 10, Issue 5 https://doi.org/10.1088/0965-0393/10/5/304	journal	July 2002
Theory of Diffuse Scattering of X-rays by Local Lattice Distortions Matsubara, Takeo Journal of the Physical Society of Japan, Vol. 7, Issue 3 https://doi.org/10.1143/JPSJ.7.270	journal	May 1952
Ab initio calculation of the phase stability in Au-Pd and Ag-Pt alloys Sluiter, Marcel H. F.; Colinet, C.; Pasturel, Alain Physical Review B, Vol. 73, Issue 17 https://doi.org/10.1103/PhysRevB.73.174204	journal	May 2006
Conditions for the Existence of Ordered Structure in Binary Alloy Systems Kanamori, J.; Kakehashi, Y. Le Journal de Physique Colloques, Vol. 38, Issue C7 https://doi.org/10.1051/jphyscol:1977754	journal	December 1977
First-Principles Calculations of Free Energies of Unstable Phases: The Case of fcc W Ozolins, V. Physical Review Letters, Vol. 102, Issue 6 https://doi.org/10.1103/PhysRevLett.102.065702	journal	February 2009
Point defect modeling in materials: Coupling ab initio and elasticity approaches Varvenne, Céline; Bruneval, Fabien; Marinica, Mihai-Cosmin Physical Review B, Vol. 88, Issue 13 https://doi.org/10.1103/PhysRevB.88.134102	journal	October 2013
Cluster expansion made easy with Bayesian compressive sensing Nelson, Lance J.; Ozoliņš, Vidvuds; Reese, C. Shane Physical Review B, Vol. 88, Issue 15 https://doi.org/10.1103/PhysRevB.88.155105	journal	October 2013
First-principles determination of low-temperature order and ground states of Fe-Ni, Fe-Pd, and Fe-Pt Barabash, Sergey V.; Chepulskii, Roman V.; Blum, Volker Physical Review B, Vol. 80, Issue 22 https://doi.org/10.1103/PhysRevB.80.220201	journal	December 2009
Canonical description of electron states in random alloys Kudrnovský, J.; Drchal, V.; Maek, J. Physical Review B, Vol. 35, Issue 5 https://doi.org/10.1103/PhysRevB.35.2487	journal	February 1987
Electronic Structure of Disordered Alloys, Surfaces and Interfaces Turek, Ilja; Drchal, Václav; Kudrnovský, Josef https://doi.org/10.1007/978-1-4615-6255-9	book	January 1997
Linear stability analysis of phase separation in nanoscale systems Hoyt, J. J. Acta Materialia, Vol. 57, Issue 4 https://doi.org/10.1016/j.actamat.2008.10.044	journal	February 2009
Artificial fabrication of an L 1 ₀ ‐type ordered FeAu alloy by alternate monatomic deposition Takanashi, K.; Mitani, S.; Sano, M. Applied Physics Letters, Vol. 67, Issue 7 https://doi.org/10.1063/1.114715	journal	August 1995
Evolutionary approach for determining first-principles hamiltonians Hart, Gus L. W.; Blum, Volker; Walorski, Michael J. Nature Materials, Vol. 4, Issue 5 https://doi.org/10.1038/nmat1374	journal	April 2005
Configurational Thermodynamics of Solid Solutions Fontaine, D. De Solid State Physics https://doi.org/10.1016/S0081-1947(08)60360-4	book	January 1979
Ab initio theory of phase stability and structural selectivity in Fe-Pd alloys Chepulskii, Roman V.; Barabash, Sergey V.; Zunger, Alex Physical Review B, Vol. 85, Issue 14 https://doi.org/10.1103/PhysRevB.85.144201	journal	April 2012
Gradient-corrected density functionals: Full-potential calculations for iron Singh, D. J.; Pickett, W. E.; Krakauer, H. Physical Review B, Vol. 43, Issue 14 https://doi.org/10.1103/PhysRevB.43.11628	journal	May 1991
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Origin of the 〈11/20〉 atomic short-range order in Au-rich Au-Fe alloys Ling, M. F.; Staunton, J. B.; Johnson, D. D. Physical Review B, Vol. 52, Issue 6 https://doi.org/10.1103/PhysRevB.52.R3816	journal	August 1995
Cluster Approach to Order-Disorder Transformations in Alloys Fontaine, D. De Solid State Physics, p. 33-176 https://doi.org/10.1016/S0081-1947(08)60639-6	book	January 1994
Nucleation-Suppressed Phase Stabilization in Fe–Au Nanoparticles Mukherjee, P.; Jiang, Xiujuan; Wu, Y. Q. The Journal of Physical Chemistry C, Vol. 117, Issue 45 https://doi.org/10.1021/jp409015y	journal	October 2013
Ab initio molecular dynamics for open-shell transition metals Kresse, G.; Hafner, J. Physical Review B, Vol. 48, Issue 17 https://doi.org/10.1103/PhysRevB.48.13115	journal	November 1993
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Nonlocal First-Principles Calculations in Cu-Au and Other Intermetallic Alloys Zhang, Yongsheng; Kresse, Georg; Wolverton, C. Physical Review Letters, Vol. 112, Issue 7 https://doi.org/10.1103/PhysRevLett.112.075502	journal	February 2014
Temperature dependence of magnetic anisotropy: An ab initio approach Staunton, J. B.; Szunyogh, L.; Buruzs, A. Physical Review B, Vol. 74, Issue 14 https://doi.org/10.1103/PhysRevB.74.144411	journal	October 2006
Cohesion in alloys — fundamentals of a semi-empirical model Miedema, A. R.; de Châtel, P. F.; de Boer, F. R. Physica B+C, Vol. 100, Issue 1 https://doi.org/10.1016/0378-4363(80)90054-6	journal	April 1980
Efficient cluster expansion for substitutional systems Laks, David B.; Ferreira, L. G.; Froyen, Sverre Physical Review B, Vol. 46, Issue 19 https://doi.org/10.1103/PhysRevB.46.12587	journal	November 1992
Determination of the short-range order structure of Au-25 At. Pct Fe using wide-angle diffuse synchrotron X-Ray scattering Anderson, J. P.; Chen, Haydn Metallurgical and Materials Transactions A, Vol. 25, Issue 8 https://doi.org/10.1007/BF02668522	journal	August 1994
Surface segregation energies in transition-metal alloys Ruban, A. V.; Skriver, H. L.; Nørskov, J. K. Physical Review B, Vol. 59, Issue 24 https://doi.org/10.1103/PhysRevB.59.15990	journal	June 1999
First-principles theory of short-range order, electronic excitations, and spin polarization in Ni-V and Pd-V alloys Wolverton, C.; Zunger, Alex Physical Review B, Vol. 52, Issue 12 https://doi.org/10.1103/PhysRevB.52.8813	journal	September 1995
Special quasirandom structures Zunger, Alex; Wei, S.-H.; Ferreira, L. G. Physical Review Letters, Vol. 65, Issue 3, p. 353-356 https://doi.org/10.1103/PhysRevLett.65.353	journal	July 1990
Theoretical study of noble-metal (100) surface reconstructions using first-principles techniques Takeuchi, Noboru; Chan, C. T.; Ho, K. M. Physical Review Letters, Vol. 63, Issue 12 https://doi.org/10.1103/PhysRevLett.63.1273	journal	September 1989
L1 ₀ structure formation in slow-cooled Fe-Au nanoclusters Mukherjee, P.; Zhang, Y.; Kramer, M. J. Applied Physics Letters, Vol. 100, Issue 21 https://doi.org/10.1063/1.4720180	journal	May 2012
Origin of the spin reorientation transitions in (Fe1–xCox)2B alloys Belashchenko, Kirill D.; Ke, Liqin; Däne, Markus Applied Physics Letters, Vol. 106, Issue 6 https://doi.org/10.1063/1.4908056	journal	February 2015
Prediction of unusual stable ordered structures of Au-Pd alloys via a first-principles cluster expansion Barabash, Sergey V.; Blum, Volker; Müller, Stefan Physical Review B, Vol. 74, Issue 3 https://doi.org/10.1103/PhysRevB.74.035108	journal	July 2006
Absence of metastable states in strained monatomic cubic crystals Mehl, Michael; Aguayo, Aarón; Boyer, L. Physical Review B, Vol. 70, Issue 1 https://doi.org/10.1103/PhysRevB.70.014105	journal	July 2004
Cu-Au, Ag-Au, Cu-Ag, and Ni-Au intermetallics: First-principles study of temperature-composition phase diagrams and structures Ozoliņš, V.; Wolverton, C.; Zunger, Alex Physical Review B, Vol. 57, Issue 11 https://doi.org/10.1103/PhysRevB.57.6427	journal	March 1998
L10 Type Ordered Phase Formation in Fe-Au Nanoparticles Sato, Kazuhisa; Bian, Bo; Hirotsu, Yoshihiko Japanese Journal of Applied Physics, Vol. 41, Issue Part 2, No. 1A/B https://doi.org/10.1143/JJAP.41.L1	journal	January 2002
Structure, energetics, and mechanical stability of Fe-Cu bcc alloys from first-principles calculations Liu, Jefferson Z.; van de Walle, A.; Ghosh, G. Physical Review B, Vol. 72, Issue 14 https://doi.org/10.1103/PhysRevB.72.144109	journal	October 2005
Size-Induced Chemical and Magnetic Ordering in Individual Fe–Au Nanoparticles Mukherjee, Pinaki; Manchanda, Priyanka; Kumar, Pankaj ACS Nano, Vol. 8, Issue 8 https://doi.org/10.1021/nn5022007	journal	July 2014
Cluster expansion and the configurational theory of alloys Sanchez, J. M. Physical Review B, Vol. 81, Issue 22 https://doi.org/10.1103/PhysRevB.81.224202	journal	June 2010
Noncollinear full-potential studies of $γ - Fe$ Sjöstedt, Elisabeth; Nordström, Lars Physical Review B, Vol. 66, Issue 1 https://doi.org/10.1103/PhysRevB.66.014447	journal	July 2002

Cited By (2)

Bottom-up strategies for the assembling of magnetic systems using nanoclusters Dupuis, V.; Hillion, A.; Robert, A. Journal of Nanoparticle Research, Vol. 20, Issue 5 https://doi.org/10.1007/s11051-018-4189-3	journal	May 2018
Synthesis of Metastable Au-Fe Alloy Using Ordered Nanoporous Silica as a Hard Template Kumar, Paskalis; Sivakumar, Thiripuranthagan; Fujita, Takeshi Metals, Vol. 8, Issue 1 https://doi.org/10.3390/met8010017	journal	December 2017

Similar Records

Prototype fcc-based binary-alloy phase diagrams from tight-binding electronic-structure calculations

Journal Article · Sat Aug 15 00:00:00 EDT 1987 · Phys. Rev. B: Condens. Matter; (United States) · OSTI ID:1399581

Turchi, P; Sluiter, M; de Fontaine, D

Theoretical investigation of phase stability in non-magnetic Fe-V substitutional alloys

Conference · Tue Dec 18 00:00:00 EST 1990 · OSTI ID:1399581

Sluiter, M; Turchi, P E.A.

L1₀ structure formation in slow-cooled Fe-Au nanoclusters

Journal Article · Wed May 23 00:00:00 EDT 2012 · Applied Physics Letters · OSTI ID:1399581

Mukherjee, P; Zhang, Ying; Kramer, Matthew J; +2 more

Related Subjects

36 MATERIALS SCIENCE
Fe-Au alloys
phase transitions
ordering
nanoparticles
strain-induced interaction
first-principles calculations
magnetism
Kanzaki forces
force constants

Title: Phase stability, ordering tendencies, and magnetism in single-phase fcc Au-Fe nanoalloys

Citation Formats

References (58)

Cited By (2)

Similar Records

Related Subjects