Stacking fault energies of nondilute binary alloys using special quasirandom structures

Kaufman, Jonas L.; Pomrehn, Gregory S.; Pribram-Jones, Aurora; Mahjoub, Reza; Ferry, Michael; Laws, Kevin J.; Bassman, Lori

doi:10.1103/PhysRevB.95.094112

Title: Stacking fault energies of nondilute binary alloys using special quasirandom structures

Journal Article · 14 March 2017 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.95.094112 · OSTI ID:1347047

Kaufman, Jonas L.; Pomrehn, Gregory S.; Pribram-Jones, Aurora; Mahjoub, Reza; Ferry, Michael; Laws, Kevin J.; Bassman, Lori

Not Available

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1347047

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 9 Vol. 95; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (44)

Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes Yeh, J.-W.; Chen, S.-K.; Lin, S.-J. Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303 https://doi.org/10.1002/adem.200300567	journal	May 2004
Direct estimation of stacking fault energy by thermodynamic analysis Ishida, K. Physica Status Solidi (a), Vol. 36, Issue 2 https://doi.org/10.1002/pssa.2210360233	journal	August 1976
Local Atomic Structure of a High-Entropy Alloy: An X-Ray and Neutron Scattering Study Guo, Wei; Dmowski, Wojciech; Noh, Ji-Yong Metallurgical and Materials Transactions A, Vol. 44, Issue 5 https://doi.org/10.1007/s11661-012-1474-0	journal	November 2012
Influence of grain size and stacking-fault energy on deformation twinning in fcc metals El-Danaf, Ehab; Kalidindi, Surya R.; Doherty, Roger D. Metallurgical and Materials Transactions A, Vol. 30, Issue 5 https://doi.org/10.1007/s11661-999-0272-9	journal	May 1999
Mechanical Properties and Stacking Fault Energies of NiFeCrCoMn High-Entropy Alloy Zaddach, A. J.; Niu, C.; Koch, C. C. JOM, Vol. 65, Issue 12 https://doi.org/10.1007/s11837-013-0771-4	journal	October 2013
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
The alloy theoretic automated toolkit: A user guide van de Walle, A.; Asta, M.; Ceder, G. Calphad, Vol. 26, Issue 4 https://doi.org/10.1016/S0364-5916(02)80006-2	journal	December 2002
Systematic study of stacking fault energies of random Al-based alloys Schulthess, T. C.; Turchi, P. E. A.; Gonis, A. Acta Materialia, Vol. 46, Issue 6 https://doi.org/10.1016/S1359-6454(97)00432-1	journal	March 1998
Alloying effects on the stacking fault energy in austenitic stainless steels from first-principles theory Vitos, L.; Nilsson, J. -O.; Johansson, B. Acta Materialia, Vol. 54, Issue 14 https://doi.org/10.1016/j.actamat.2006.04.013	journal	August 2006
Predicting twinning stress in fcc metals: Linking twin-energy pathways to twin nucleation Kibey, S.; Liu, J. B.; Johnson, D. D. Acta Materialia, Vol. 55, Issue 20 https://doi.org/10.1016/j.actamat.2007.08.042	journal	December 2007
First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys Abbasi, Afshin; Dick, Alexey; Hickel, Tilmann Acta Materialia, Vol. 59, Issue 8 https://doi.org/10.1016/j.actamat.2011.01.044	journal	May 2011
Stacking fault energies of Mn, Co and Nb alloyed austenitic stainless steels Lu, Song; Hu, Qing-Miao; Johansson, Börje Acta Materialia, Vol. 59, Issue 14 https://doi.org/10.1016/j.actamat.2011.05.049	journal	August 2011
Ab initio calculations of generalized-stacking-fault energy surfaces and surface energies for FCC metals Wu, Xiao-Zhi; Wang, Rui; Wang, Shao-Feng Applied Surface Science, Vol. 256, Issue 21 https://doi.org/10.1016/j.apsusc.2010.04.014	journal	August 2010
Efficient stochastic generation of special quasirandom structures van de Walle, A.; Tiwary, P.; de Jong, M. Calphad, Vol. 42 https://doi.org/10.1016/j.calphad.2013.06.006	journal	September 2013
Integrating computational modeling and first-principles calculations to predict stacking fault energy of dilute multicomponent Ni-base alloys Shang, ShunLi; Wang, Yi; Du, Yong Computational Materials Science, Vol. 91 https://doi.org/10.1016/j.commatsci.2014.04.040	journal	August 2014
Microstructures and properties of high-entropy alloys Zhang, Yong; Zuo, Ting Ting; Tang, Zhi Progress in Materials Science, Vol. 61 https://doi.org/10.1016/j.pmatsci.2013.10.001	journal	April 2014
A universal scaling of planar fault energy barriers in face-centered cubic metals Jin, Z. H.; Dunham, S. T.; Gleiter, H. Scripta Materialia, Vol. 64, Issue 7 https://doi.org/10.1016/j.scriptamat.2010.11.033	journal	April 2011
Temperature dependent stacking fault energy of FeCrCoNiMn high entropy alloy Huang, Shuo; Li, Wei; Lu, Song Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.05.041	journal	November 2015
Generalized planar fault energies and twinning in Cu–Al alloys Kibey, S.; Liu, J. B.; Johnson, D. D. Applied Physics Letters, Vol. 89, Issue 19 https://doi.org/10.1063/1.2387133	journal	November 2006
First-principle calculation of stacking fault energies in Ni and Ni-Co alloy Chandran, Mahesh; Sondhi, S. K. Journal of Applied Physics, Vol. 109, Issue 10 https://doi.org/10.1063/1.3585786	journal	May 2011
The core structure of dislocations and their relationship to the material γ-surface Hunter, A.; Zhang, R. F.; Beyerlein, I. J. Journal of Applied Physics, Vol. 115, Issue 13 https://doi.org/10.1063/1.4870462	journal	April 2014
Theory for plasticity of face-centered cubic metals Jo, M.; Koo, Y. M.; Lee, B. -J. Proceedings of the National Academy of Sciences, Vol. 111, Issue 18 https://doi.org/10.1073/pnas.1400786111	journal	April 2014
Intrinsic stacking faults in body-centred cubic crystals Vítek, V. Philosophical Magazine, Vol. 18, Issue 154 https://doi.org/10.1080/14786436808227500	journal	October 1968
Generalized stacking fault energies of alloys Li, Wei; Lu, Song; Hu, Qing-Miao Journal of Physics: Condensed Matter, Vol. 26, Issue 26 https://doi.org/10.1088/0953-8984/26/26/265005	journal	June 2014
Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al Tian, Li-Yun; Hu, Qing-Miao; Yang, Rui Journal of Physics: Condensed Matter, Vol. 27, Issue 31 https://doi.org/10.1088/0953-8984/27/31/315702	journal	July 2015
Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches Li, Ruihuan; Lu, Song; Kim, Dongyoo Journal of Physics: Condensed Matter, Vol. 28, Issue 39 https://doi.org/10.1088/0953-8984/28/39/395001	journal	August 2016
Coherent-Potential Model of Substitutional Disordered Alloys Soven, Paul Physical Review, Vol. 156, Issue 3 https://doi.org/10.1103/PhysRev.156.809	journal	April 1967
Finite Elastic Strain of Cubic Crystals Birch, Francis Physical Review, Vol. 71, Issue 11 https://doi.org/10.1103/PhysRev.71.809	journal	June 1947
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
High-precision sampling for Brillouin-zone integration in metals Methfessel, M.; Paxton, A. T. Physical Review B, Vol. 40, Issue 6 https://doi.org/10.1103/PhysRevB.40.3616	journal	August 1989
First-principles calculation of stacking-fault energies in substitutionally disordered alloys MacLaren, J. M.; Gonis, A.; Schadler, G. Physical Review B, Vol. 45, Issue 24 https://doi.org/10.1103/PhysRevB.45.14392	journal	June 1992
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
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
Tight-binding study of stacking fault energies and the Rice criterion of ductility in the fcc metals Mehl, Michael J.; Papaconstantopoulos, Dimitrios A.; Kioussis, Nicholas Physical Review B, Vol. 61, Issue 7 https://doi.org/10.1103/PhysRevB.61.4894	journal	February 2000
Tight-binding calculations of stacking energies and twinnability in fcc metals Bernstein, N.; Tadmor, E. Physical Review B, Vol. 69, Issue 9 https://doi.org/10.1103/PhysRevB.69.094116	journal	March 2004
Electronic origin of the anomalous stability of Fe-rich bcc Fe-Cr alloys Olsson, P.; Abrikosov, I. A.; Wallenius, J. Physical Review B, Vol. 73, Issue 10 https://doi.org/10.1103/PhysRevB.73.104416	journal	March 2006
Quantitative prediction of twinning stress in fcc alloys: Application to Cu-Al Kibey, Sandeep A.; Wang, L. L.; Liu, J. B. Physical Review B, Vol. 79, Issue 21 https://doi.org/10.1103/PhysRevB.79.214202	journal	June 2009
Calculations of planar defect energies in substitutional alloys using the special-quasirandom-structure approach de Jong, Maarten; Qi, Liang; Olmsted, David L. Physical Review B, Vol. 93, Issue 9 https://doi.org/10.1103/PhysRevB.93.094101	journal	March 2016
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
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
Anisotropic Lattice Distortions in Random Alloys from First-Principles Theory Vitos, L.; Abrikosov, I. A.; Johansson, B. Physical Review Letters, Vol. 87, Issue 15 https://doi.org/10.1103/PhysRevLett.87.156401	journal	September 2001
VESTA : a three-dimensional visualization system for electronic and structural analysis Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 41, Issue 3 https://doi.org/10.1107/S0021889808012016	journal	May 2008
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
The calculation of stacking fault energies in close-packed metals Crampin, S.; Hampel, K.; Vvedensky, D. D. Journal of Materials Research, Vol. 5, Issue 10 https://doi.org/10.1557/JMR.1990.2107	journal	October 1990

Similar Records

Special quasirandom structures

Journal Article · 1990 · Physical Review Letters; (USA) · OSTI ID:6719773

Zunger, A; Wei, S; Ferreira, L G; +1 more

Electronic properties of random alloys: Special quasirandom structures

Journal Article · 1990 · Physical Review, B: Condensed Matter; (USA) · OSTI ID:6097264

Wei, S; Ferreira, L G; Bernard, J E; +1 more

First-principles study of Co3(Al,W) alloys using special quasirandom structures

Journal Article · 2008 · Scripta Materialia · OSTI ID:957714

Jiang, Chao

Title: Stacking fault energies of nondilute binary alloys using special quasirandom structures

Citation Formats

References (44)

Similar Records

Related Subjects