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Title: Intrinsic ductility of random substitutional alloys from nonlinear elasticity theory

Abstract

A method suitable for computing the ideal strength of random substitutional alloys is introduced. The method relies on nonlinear continuum elasticity theory and allows for the high-throughput computation of ideal strength. The method also allows for the high-throughput computation of an intrinsic ductility parameter defined for a given applied stress state as the ratio of the strain associated with the cleavage instability to the strain associated with the first shear instability. The intrinsic ductility parameter is shown to correlate well with the measured elongations to failure for elemental body-centered-cubic and hexagonal close-packed metals. Application to four high-entropy alloys indicates that the intrinsic ductility parameter describes their experimental compressions to failure well. The method is used to argue that the brittle refractory high-entropy alloy Ta-Nb-V-W-Mo could be made much more ductile through replacement of Mo with Nb. Finally, the potential for the high-throughput optimization of high entropy and chemically complex alloys is discussed.

Authors:
ORCiD logo [1];  [2];  [3];  [4];  [5]
  1. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Univ. of California, Berkeley, CA (United States); SpaceX, Hawthorne, CA (United States)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  4. Univ. of California, Berkeley, CA (United States)
  5. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; US Department of the Navy, Office of Naval Research (ONR)
OSTI Identifier:
1618199
Report Number(s):
LLNL-JRNL-794470
Journal ID: ISSN 2475-9953; PRMHAR; 994772
Grant/Contract Number:  
AC52-07NA27344; AC02-05CH11231; N00014-16-1-2304
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 11; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ductility; elastic deformation; elasticity; mechanical & acoustical properties; mechanical deformation

Citation Formats

Winter, I. S., de Jong, M., Montoya, J., Rothchild, E., and Chrzan, D. C.. Intrinsic ductility of random substitutional alloys from nonlinear elasticity theory. United States: N. p., 2019. Web. https://doi.org/10.1103/PhysRevMaterials.3.113608.
Winter, I. S., de Jong, M., Montoya, J., Rothchild, E., & Chrzan, D. C.. Intrinsic ductility of random substitutional alloys from nonlinear elasticity theory. United States. https://doi.org/10.1103/PhysRevMaterials.3.113608
Winter, I. S., de Jong, M., Montoya, J., Rothchild, E., and Chrzan, D. C.. Wed . "Intrinsic ductility of random substitutional alloys from nonlinear elasticity theory". United States. https://doi.org/10.1103/PhysRevMaterials.3.113608. https://www.osti.gov/servlets/purl/1618199.
@article{osti_1618199,
title = {Intrinsic ductility of random substitutional alloys from nonlinear elasticity theory},
author = {Winter, I. S. and de Jong, M. and Montoya, J. and Rothchild, E. and Chrzan, D. C.},
abstractNote = {A method suitable for computing the ideal strength of random substitutional alloys is introduced. The method relies on nonlinear continuum elasticity theory and allows for the high-throughput computation of ideal strength. The method also allows for the high-throughput computation of an intrinsic ductility parameter defined for a given applied stress state as the ratio of the strain associated with the cleavage instability to the strain associated with the first shear instability. The intrinsic ductility parameter is shown to correlate well with the measured elongations to failure for elemental body-centered-cubic and hexagonal close-packed metals. Application to four high-entropy alloys indicates that the intrinsic ductility parameter describes their experimental compressions to failure well. The method is used to argue that the brittle refractory high-entropy alloy Ta-Nb-V-W-Mo could be made much more ductile through replacement of Mo with Nb. Finally, the potential for the high-throughput optimization of high entropy and chemically complex alloys is discussed.},
doi = {10.1103/PhysRevMaterials.3.113608},
journal = {Physical Review Materials},
number = 11,
volume = 3,
place = {United States},
year = {2019},
month = {11}
}

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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

A simple formula for calculating the bounds and the self-consistent value of the shear modulus of a polycrystalline aggregate of cubic crystals
journal, January 1981


Electronic properties of random alloys: Special quasirandom structures
journal, November 1990


Mechanical properties of Nb25Mo25Ta25W25 and V20Nb20Mo20Ta20W20 refractory high entropy alloys
journal, May 2011


Microstructural development in equiatomic multicomponent alloys
journal, July 2004


Ideal strength of bcc molybdenum and niobium
journal, September 2002


Refractory high-entropy alloys
journal, September 2010


Ideal Shear Strengths of fcc Aluminum and Copper
journal, March 1999


Ideal strength and ductility in metals from second- and third-order elastic constants
journal, July 2017


Tuning Ideal Tensile Strengths and Intrinsic Ductility of bcc Refractory Alloys
journal, March 2014


Microstructure and room temperature properties of a high-entropy TaNbHfZrTi alloy
journal, May 2011


Size Effects and Stochastic Behavior of Nanoindentation Pop In
journal, April 2011


The ideal strength of tungsten
journal, July 2001


Finite Elastic Strain of Cubic Crystals
journal, June 1947


Microstructures and properties of high-entropy alloys
journal, April 2014


Alloy design for intrinsically ductile refractory high-entropy alloys
journal, October 2016

  • Sheikh, Saad; Shafeie, Samrand; Hu, Qiang
  • Journal of Applied Physics, Vol. 120, Issue 16
  • DOI: 10.1063/1.4966659

�ber eine Art Gitterst�rung, die einen Kristall plastisch machen k�nnte
journal, September 1934


The Mechanism of Plastic Deformation of Crystals. Part I. Theoretical
journal, July 1934

  • Taylor, G. I.
  • Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 145, Issue 855
  • DOI: 10.1098/rspa.1934.0106

High-Entropy Alloys: A Critical Review
journal, April 2014


Ideal tensile strength of B 2 transition-metal aluminides
journal, August 2004


Mechanical properties of refractory high-entropy alloys: Experiments and modeling
journal, March 2017


Quantitative insight into dislocation nucleation from high-temperature nanoindentation experiments
journal, July 2005

  • Schuh, C. A.; Mason, J. K.; Lund, A. C.
  • Nature Materials, Vol. 4, Issue 8
  • DOI: 10.1038/nmat1429

Principles of stability analysis of ideal crystals
journal, March 1977


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

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Design of high-strength refractory complex solid-solution alloys
journal, March 2018

  • Singh, Prashant; Sharma, Aayush; Smirnov, A. V.
  • npj Computational Materials, Vol. 4, Issue 1
  • DOI: 10.1038/s41524-018-0072-0

Phonon Instabilities and the Ideal Strength of Aluminum
journal, September 2003


Estimate of the Maximum Strength of Metallic Glasses from Finite Deformation Theory
journal, August 2013


CPA descriptions of random Cu-Au alloys in comparison with SQS approach
journal, February 2017


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


Mechanical stability of Ni and Ir under hydrostatic and uniaxial loading
journal, May 2015

  • Řehák, P.; Černý, M.; Šob, M.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 23, Issue 5
  • DOI: 10.1088/0965-0393/23/5/055010

Zur Theorie der Elastizit�tsgrenze und der Festigkeit kristallinischer K�rper
journal, July 1926


Ideal shear strain of metals and ceramics
journal, September 2004


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


Physical and Mechanical Properties of Rhenium
journal, January 1955

  • Sims, Chester T.; Craighead, Charles M.; Jaffee, Robert I.
  • JOM, Vol. 7, Issue 1
  • DOI: 10.1007/BF03377474

Efficient stochastic generation of special quasirandom structures
journal, September 2013


Experimental and theoretical study of Ti20Zr20Hf20Nb20X20 (X=V or Cr) refractory high-entropy alloys
journal, November 2014

  • Fazakas, É.; Zadorozhnyy, V.; Varga, L. K.
  • International Journal of Refractory Metals and Hard Materials, Vol. 47
  • DOI: 10.1016/j.ijrmhm.2014.07.009

Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al
journal, July 2015


Toughness scale from first principles
journal, December 2009

  • Ogata, Shigenobu; Li, Ju
  • Journal of Applied Physics, Vol. 106, Issue 11
  • DOI: 10.1063/1.3267158

Anomalous plastic deformation at surfaces: Nanoindentation of gold single crystals
journal, June 1997


Relationship between the widths of supercooled liquid regions and bond parameters of Mg-based bulk metallic glasses
journal, June 2003


“Ideal” Engineering Alloys
journal, March 2007


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

Non-linear deformation mechanisms during nanoindentation
journal, June 1998


Nonlinear theoretical formulation of elastic stability criterion of crystal solids
journal, March 2012


The internal stability of an elastic solid
journal, December 2000


Theoretical bcc fcc Transitions in Metals via Bifurcations under Uniaxial Load
journal, April 1995


Nanoindentation studies of materials
journal, May 2006


Ab initio-predicted micro-mechanical performance of refractory high-entropy alloys
journal, July 2015

  • Li, Xiaoqing; Tian, Fuyang; Schönecker, Stephan
  • Scientific Reports, Vol. 5, Issue 1
  • DOI: 10.1038/srep12334

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


Atomistic mechanisms governing elastic limit and incipient plasticity in crystals
journal, July 2002

  • Li, Ju; Van Vliet, Krystyn J.; Zhu, Ting
  • Nature, Vol. 418, Issue 6895
  • DOI: 10.1038/nature00865

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


Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

  • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
  • APL Materials, Vol. 1, Issue 1
  • DOI: 10.1063/1.4812323

Elastic constants of polycrystals with generally anisotropic crystals
journal, October 2016

  • Kube, Christopher M.; de Jong, Maarten
  • Journal of Applied Physics, Vol. 120, Issue 16
  • DOI: 10.1063/1.4965867

Solid-Solution Phase Formation Rules for Multi-component Alloys
journal, June 2008

  • Zhang, Y.; Zhou, Y. J.; Lin, J. P.
  • Advanced Engineering Materials, Vol. 10, Issue 6, p. 534-538
  • DOI: 10.1002/adem.200700240

Structure identification methods for atomistic simulations of crystalline materials
journal, May 2012


Theoretical fcc→bcc Transition under [100] Tensile Loading
journal, January 1980


Ideal Pure Shear Strength of Aluminum and Copper
journal, October 2002


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


Plastic zone evolution around small scale indentations
journal, October 2000


Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009


Zur Kristallplastizit�t. I: Tieftemperaturplastizit�t und Beckersche Formel
journal, September 1934


Critical Assessment 14: High entropy alloys and their development as structural materials
journal, January 2015


Effects of Induced Stress on Seismic Waves: Validation Based on Ab Initio Calculations
journal, January 2019

  • Tromp, Jeroen; Marcondes, Michel L.; Wentzcovitch, Renata M. M.
  • Journal of Geophysical Research: Solid Earth, Vol. 124, Issue 1
  • DOI: 10.1029/2018JB016778

Special quasirandom structures
journal, July 1990


Exploration and Development of High Entropy Alloys for Structural Applications
journal, January 2014

  • Miracle, Daniel; Miller, Jonathan; Senkov, Oleg
  • Entropy, Vol. 16, Issue 1
  • DOI: 10.3390/e16010494

Ideal strength of random alloys from first principles
journal, June 2013


Ab initio calculation of thermal expansion with application to understanding Invar behavior in gum metal
journal, July 2018


Theoretical study of the response of 12 cubic metals to uniaxial loading
journal, September 1998


Anomalies in the response of V, Nb, and Ta to tensile and shear loading: Ab initio density functional theory calculations
journal, March 2010


Local lattice distortion in high-entropy alloys
journal, July 2017


First-principles study of the structural and elastic properties of rhenium-based transition-metal alloys
journal, December 2012


Efficient Ab initio Modeling of Random Multicomponent Alloys
journal, March 2016


Dislocation nucleation in bcc Ta single crystals studied by nanoindentation
journal, October 2007


Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013