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Title: First-principles and machine learning predictions of elasticity in severely lattice-distorted high-entropy alloys with experimental validation

Authors:
; ; ; ; ; ; ORCiD logo; ORCiD logo; ORCiD logo; ORCiD logo
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1570012
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Name: Acta Materialia Journal Volume: 181 Journal Issue: C; Journal ID: ISSN 1359-6454
Publisher:
Elsevier
Country of Publication:
United States
Language:
English

Citation Formats

Kim, George, Diao, Haoyan, Lee, Chanho, Samaei, A. T., Phan, Tu, de Jong, Maarten, An, Ke, Ma, Dong, Liaw, Peter K., and Chen, Wei. First-principles and machine learning predictions of elasticity in severely lattice-distorted high-entropy alloys with experimental validation. United States: N. p., 2019. Web. doi:10.1016/j.actamat.2019.09.026.
Kim, George, Diao, Haoyan, Lee, Chanho, Samaei, A. T., Phan, Tu, de Jong, Maarten, An, Ke, Ma, Dong, Liaw, Peter K., & Chen, Wei. First-principles and machine learning predictions of elasticity in severely lattice-distorted high-entropy alloys with experimental validation. United States. https://doi.org/10.1016/j.actamat.2019.09.026
Kim, George, Diao, Haoyan, Lee, Chanho, Samaei, A. T., Phan, Tu, de Jong, Maarten, An, Ke, Ma, Dong, Liaw, Peter K., and Chen, Wei. Sun . "First-principles and machine learning predictions of elasticity in severely lattice-distorted high-entropy alloys with experimental validation". United States. https://doi.org/10.1016/j.actamat.2019.09.026.
@article{osti_1570012,
title = {First-principles and machine learning predictions of elasticity in severely lattice-distorted high-entropy alloys with experimental validation},
author = {Kim, George and Diao, Haoyan and Lee, Chanho and Samaei, A. T. and Phan, Tu and de Jong, Maarten and An, Ke and Ma, Dong and Liaw, Peter K. and Chen, Wei},
abstractNote = {},
doi = {10.1016/j.actamat.2019.09.026},
journal = {Acta Materialia},
number = C,
volume = 181,
place = {United States},
year = {Sun Dec 01 00:00:00 EST 2019},
month = {Sun Dec 01 00:00:00 EST 2019}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1016/j.actamat.2019.09.026

Citation Metrics:
Cited by: 63 works
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Corrosion-Resistant High-Entropy Alloys: A Review
journal, February 2017


Structural stability of NiCoFeCrAl x high-entropy alloy from ab initio theory
journal, August 2013


Projector augmented-wave method
journal, December 1994


Microstructural development in equiatomic multicomponent alloys
journal, July 2004


Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle .
journal, January 1929


First In Situ Lattice Strains Measurements Under Load at VULCAN
journal, October 2010

  • An, Ke; Skorpenske, Harley D.; Stoica, Alexandru D.
  • Metallurgical and Materials Transactions A, Vol. 42, Issue 1
  • DOI: 10.1007/s11661-010-0495-9

Sluggish diffusion in Co–Cr–Fe–Mn–Ni high-entropy alloys
journal, August 2013


Charting the complete elastic properties of inorganic crystalline compounds
journal, March 2015

  • de Jong, Maarten; Chen, Wei; Angsten, Thomas
  • Scientific Data, Vol. 2, Issue 1
  • DOI: 10.1038/sdata.2015.9

Microstructures and properties of Al0.3CoCrFeNiMnx high-entropy alloys
journal, May 2018


Lattice strain evolution during cyclic loading of stainless steel
journal, April 2002


Deformation mechanisms of Mo alloyed FeCoCrNi high entropy alloy: In situ neutron diffraction
journal, April 2017


Lattice stability, elastic constants and macroscopic moduli of NiTi martensites from first principles
journal, December 2008


Effects of AL addition on microstructure and mechanical properties of AlxCoCrFeNi High-entropy alloy
journal, November 2015


VULCAN—The engineering diffractometer at the SNS
journal, November 2006


Berechnung der elastischen Konstanten des Vielkristalls aus den Konstanten des Einkristalls
journal, August 1958


Microstructure and tensile behaviors of FCC Al0.3CoCrFeNi high entropy alloy
journal, June 2009


The Elastic Behaviour of a Crystalline Aggregate
journal, May 1952


A new family of power transformations to improve normality or symmetry
journal, December 2000


Mechanical Properties and Stacking Fault Energies of NiFeCrCoMn High-Entropy Alloy
journal, October 2013


Solution strengthening of ductile refractory HfMo x NbTaTiZr high-entropy alloys
journal, July 2016


Spin-driven ordering of Cr in the equiatomic high entropy alloy NiFeCrCo
journal, April 2015

  • Niu, C.; Zaddach, A. J.; Oni, A. A.
  • Applied Physics Letters, Vol. 106, Issue 16
  • DOI: 10.1063/1.4918996

Temperature dependence of the elastic and vibronic behavior of Si, Ge, and diamond crystals
journal, October 2007

  • Gu, Mingxia; Zhou, Yichun; Pan, Likun
  • Journal of Applied Physics, Vol. 102, Issue 8
  • DOI: 10.1063/1.2798941

Metastable high-entropy dual-phase alloys overcome the strength–ductility trade-off
journal, May 2016

  • Li, Zhiming; Pradeep, Konda Gokuldoss; Deng, Yun
  • Nature, Vol. 534, Issue 7606
  • DOI: 10.1038/nature17981

Understanding the mechanical behaviour and the large strength/ductility differences between FCC and BCC AlxCoCrFeNi high entropy alloys
journal, December 2017


Diffraction and single-crystal elastic constants of Inconel 625 at room and elevated temperatures determined by neutron diffraction
journal, September 2016


Microstructure and electrochemical properties of high entropy alloys—a comparison with type-304 stainless steel
journal, September 2005


Size effect, critical resolved shear stress, stacking fault energy, and solid solution strengthening in the CrMnFeCoNi high-entropy alloy
journal, October 2016

  • Okamoto, Norihiko L.; Fujimoto, Shu; Kambara, Yuki
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep35863

A fracture-resistant high-entropy alloy for cryogenic applications
journal, September 2014


ElAM: A computer program for the analysis and representation of anisotropic elastic properties
journal, December 2010

  • Marmier, Arnaud; Lethbridge, Zoe A. D.; Walton, Richard I.
  • Computer Physics Communications, Vol. 181, Issue 12
  • DOI: 10.1016/j.cpc.2010.08.033

A precipitation-hardened high-entropy alloy with outstanding tensile properties
journal, January 2016


Microstructure and wear behavior of AlxCo1.5CrFeNi1.5Tiy high-entropy alloys
journal, September 2011


Efficient stochastic generation of special quasirandom structures
journal, September 2013


Novel NiAl-strengthened high entropy alloys with balanced tensile strength and ductility
journal, January 2019


A fast and elitist multiobjective genetic algorithm: NSGA-II
journal, April 2002

  • Deb, K.; Pratap, A.; Agarwal, S.
  • IEEE Transactions on Evolutionary Computation, Vol. 6, Issue 2
  • DOI: 10.1109/4235.996017

Temperature-dependent elastic anisotropy and mesoscale deformation in a nanostructured ferritic alloy
journal, October 2014

  • Stoica, G. M.; Stoica, A. D.; Miller, M. K.
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms6178

Tailoring magnetic behavior of CoFeMnNiX (X = Al, Cr, Ga, and Sn) high entropy alloys by metal doping
journal, May 2017


Fatigue behavior of a wrought Al0.5CoCrCuFeNi two-phase high-entropy alloy
journal, October 2015


Elastic anisotropy and extreme Poisson’s ratios in single crystals
journal, November 2010


XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals
journal, August 1954

  • Pugh, S. F.
  • The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 45, Issue 367
  • DOI: 10.1080/14786440808520496

Lattice distortion in a strong and ductile refractory high-entropy alloy
journal, November 2018


Effect of temperature on the fatigue-crack growth behavior of the high-entropy alloy CrMnFeCoNi
journal, September 2017


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


Negative Poisson's Ratio in Modern Functional Materials
journal, July 2016


Theoretical predictions of structure and related properties of intermetallics
journal, April 1992


Extra-electron induced covalent strengthening and generalization of intrinsic ductile-to-brittle criterion
journal, October 2012

  • Niu, Haiyang; Chen, Xing-Qiu; Liu, Peitao
  • Scientific Reports, Vol. 2, Issue 1
  • DOI: 10.1038/srep00718

Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
journal, May 2004

  • Yeh, J.-W.; Chen, S.-K.; Lin, S.-J.
  • Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303
  • DOI: 10.1002/adem.200300567

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


ELATE: an open-source online application for analysis and visualization of elastic tensors
journal, May 2016

  • Gaillac, Romain; Pullumbi, Pluton; Coudert, François-Xavier
  • Journal of Physics: Condensed Matter, Vol. 28, Issue 27
  • DOI: 10.1088/0953-8984/28/27/275201

Atomic Radii in Crystals
journal, November 1964

  • Slater, J. C.
  • The Journal of Chemical Physics, Vol. 41, Issue 10
  • DOI: 10.1063/1.1725697

A critical review of high entropy alloys and related concepts
journal, January 2017


Grain growth and the Hall–Petch relationship in a high-entropy FeCrNiCoMn alloy
journal, April 2013


A study of lattice elasticity from low entropy metals to medium and high entropy alloys
journal, May 2015


Fatigue behavior of ultrafine grained triplex Al0.3CoCrFeNi high entropy alloy
journal, January 2019


Interatomic spacing distribution in multicomponent alloys
journal, September 2015


Microstructure and elevated temperature properties of a refractory TaNbHfZrTi alloy
journal, January 2012


A Successful Synthesis of the CoCrFeNiAl0.3 Single-Crystal, High-Entropy Alloy by Bridgman Solidification
journal, August 2013


Special quasirandom structures
journal, July 1990


A family of ductile intermetallic compounds
journal, August 2003

  • Gschneidner, Karl; Russell, Alan; Pecharsky, Alexandra
  • Nature Materials, Vol. 2, Issue 9
  • DOI: 10.1038/nmat958

Modeling hardness of polycrystalline materials and bulk metallic glasses
journal, September 2011


Effects of Al addition on the microstructure and mechanical property of AlxCoCrFeNi high-entropy alloys
journal, July 2012


Fatigue behavior of high-entropy alloys: A review
journal, November 2017

  • Chen, PeiYong; Lee, Chanho; Wang, Shao-Yu
  • Science China Technological Sciences, Vol. 61, Issue 2
  • DOI: 10.1007/s11431-017-9137-4

Fatigue behavior of Al0.5CoCrCuFeNi high entropy alloys
journal, September 2012


Extreme Poisson's ratios and their electronic origin in B2 CsCl-type AB intermetallic compounds
journal, April 2012


Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one
journal, November 2015


In-situ neutron diffraction studies on high-temperature deformation behavior in a CoCrFeMnNi high entropy alloy
journal, July 2015


Boosting With the L 2 Loss: Regression and Classification
journal, June 2003

  • Bühlmann, Peter; Yu, Bin
  • Journal of the American Statistical Association, Vol. 98, Issue 462
  • DOI: 10.1198/016214503000125