Role of Static Displacements in Stabilizing Body Centered Cubic High Entropy Alloys

Samolyuk, G.  D.; Osetsky, Y.  N.; Stocks, G.  M.; Morris, J.  R.

doi:10.1103/physrevlett.126.025501

Role of Static Displacements in Stabilizing Body Centered Cubic High Entropy Alloys

Journal Article · Sun Jan 10 23:00:00 EST 2021 · Physical Review Letters

DOI:https://doi.org/10.1103/physrevlett.126.025501· OSTI ID:1810025

Samolyuk, G. D. ^[1]; Osetsky, Y. N. ^[1]; Stocks, G. M. ^[1]; ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Ames Lab., and Iowa State Univ., Ames, IA (United States)

The configurational entropy of high entropy alloys (HEAs) plays little role in the stabilization of one particular crystal structure over another. We show that disorder-induced atomic displacements help stabilize body centered cubic (bcc) structure HEAs with average valences <4.7. These disorder-induced atomic displacements mimic the temperature-induced vibrations that stabilize the bcc structure of group IV elemental metals at high temperatures. The static displacements are significantly larger than for face centered cubic HEAs, approaching values associated with the Lindemann criterion for melting. Chemical disorder in high entropy alloys have a previously unidentified, nonentropic energy contribution that stabilizes a particular crystalline ground state.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1810025

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 2 Vol. 126; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (66)

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
Phase-Transformation Ductilization of Brittle High-Entropy Alloys via Metastability Engineering Huang, Hailong; Wu, Yuan; He, Junyang Advanced Materials, Vol. 29, Issue 30 https://doi.org/10.1002/adma.201701678	journal	June 2017
Microstructure and elevated temperature properties of a refractory TaNbHfZrTi alloy Senkov, O. N.; Scott, J. M.; Senkova, S. V. Journal of Materials Science, Vol. 47, Issue 9 https://doi.org/10.1007/s10853-012-6260-2	journal	January 2012
High-Entropy Alloys with a Hexagonal Close-Packed Structure Designed by Equi-Atomic Alloy Strategy and Binary Phase Diagrams Takeuchi, Akira; Amiya, Kenji; Wada, Takeshi JOM, Vol. 66, Issue 10 https://doi.org/10.1007/s11837-014-1085-x	journal	July 2014
Study of the T1[110] phonon dispersion curves of BCC LA and BCC ZR Stassis, C.; Zarestky, J. Solid State Communications, Vol. 52, Issue 1 https://doi.org/10.1016/0038-1098(84)90707-5	journal	October 1984
On anomalies of anharmonic effects for soft phonons in alkali and bcc alkali-earth metals Vaks, V. G.; Samolyuk, G. D.; Trefilov, A. V. Physics Letters A, Vol. 127, Issue 1 https://doi.org/10.1016/0375-9601(88)90961-9	journal	February 1988
On the process of transition of the cubic-body-centered modification into the hexagonal-close-packed modification of zirconium Burgers, W. G. Physica, Vol. 1, Issue 7-12 https://doi.org/10.1016/S0031-8914(34)80244-3	journal	May 1934
Energy landscape for martensitic phase transformation in shape memory NiTi Kibey, S.; Sehitoglu, H.; Johnson, D. D. Acta Materialia, Vol. 57, Issue 5 https://doi.org/10.1016/j.actamat.2008.12.008	journal	March 2009
The influences of temperature and microstructure on the tensile properties of a CoCrFeMnNi high-entropy alloy Otto, F.; Dlouhý, A.; Somsen, Ch. Acta Materialia, Vol. 61, Issue 15 https://doi.org/10.1016/j.actamat.2013.06.018	journal	September 2013
Theory of strengthening in fcc high entropy alloys Varvenne, Céline; Luque, Aitor; Curtin, William A. Acta Materialia, Vol. 118 https://doi.org/10.1016/j.actamat.2016.07.040	journal	October 2016
An assessment of the lattice strain in the CrMnFeCoNi high-entropy alloy Owen, L. R.; Pickering, E. J.; Playford, H. Y. Acta Materialia, Vol. 122 https://doi.org/10.1016/j.actamat.2016.09.032	journal	January 2017
Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity Li, Zhiming; Körmann, Fritz; Grabowski, Blazej Acta Materialia, Vol. 136 https://doi.org/10.1016/j.actamat.2017.07.023	journal	September 2017
Microstructural and mechanical characterization of an equiatomic YGdTbDyHo high entropy alloy with hexagonal close-packed structure Soler, R.; Evirgen, A.; Yao, M. Acta Materialia, Vol. 156 https://doi.org/10.1016/j.actamat.2018.06.010	journal	September 2018
Severe local lattice distortion in Zr- and/or Hf-containing refractory multi-principal element alloys Tong, Yang; Zhao, Shijun; Bei, Hongbin Acta Materialia, Vol. 183 https://doi.org/10.1016/j.actamat.2019.11.026	journal	January 2020
Refractory high-entropy alloys Senkov, O. N.; Wilks, G. B.; Miracle, D. B. Intermetallics, Vol. 18, Issue 9 https://doi.org/10.1016/j.intermet.2010.05.014	journal	September 2010
Elastic stability and lattice distortion of refractory high entropy alloys Feng, Bojun; Widom, Michael Materials Chemistry and Physics, Vol. 210 https://doi.org/10.1016/j.matchemphys.2017.06.038	journal	May 2018
A hexagonal close-packed high-entropy alloy: The effect of entropy Zhao, Y. J.; Qiao, J. W.; Ma, S. G. Materials & Design, Vol. 96 https://doi.org/10.1016/j.matdes.2016.01.149	journal	April 2016
Microstructural development in equiatomic multicomponent alloys Cantor, B.; Chang, I. T. H.; Knight, P. Materials Science and Engineering: A, Vol. 375-377 https://doi.org/10.1016/j.msea.2003.10.257	journal	July 2004
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Influence of local lattice distortions on electrical transport of refractory high entropy alloys Mu, Sai; Wimmer, S.; Mankovsky, S. Scripta Materialia, Vol. 170 https://doi.org/10.1016/j.scriptamat.2019.05.032	journal	September 2019
Metastable high-entropy dual-phase alloys overcome the strength–ductility trade-off Li, Zhiming; Pradeep, Konda Gokuldoss; Deng, Yun Nature, Vol. 534, Issue 7606 https://doi.org/10.1038/nature17981	journal	May 2016
Crystal structures and shape-memory behaviour of NiTi Huang, Xiangyang; Ackland, Graeme J.; Rabe, Karin M. Nature Materials, Vol. 2, Issue 5 https://doi.org/10.1038/nmat884	journal	April 2003
Predictive multiphase evolution in Al-containing high-entropy alloys Santodonato, L. J.; Liaw, P. K.; Unocic, R. R. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-06757-2	journal	October 2018
Uncovering electron scattering mechanisms in NiFeCoCrMn derived concentrated solid solution and high entropy alloys Mu, Sai; Samolyuk, German D.; Wimmer, Sebastian npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-018-0138-z	journal	January 2019
High-entropy alloys George, Easo P.; Raabe, Dierk; Ritchie, Robert O. Nature Reviews Materials, Vol. 4, Issue 8 https://doi.org/10.1038/s41578-019-0121-4	journal	June 2019
Ab initio-predicted micro-mechanical performance of refractory high-entropy alloys Li, Xiaoqing; Tian, Fuyang; Schönecker, Stephan Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep12334	journal	July 2015
Tailoring the physical properties of Ni-based single-phase equiatomic alloys by modifying the chemical complexity Jin, K.; Sales, B. C.; Stocks, G. M. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep20159	journal	February 2016
Dynamical Precursors of Martensitic Transitions Petry, W. Le Journal de Physique IV, Vol. 05, Issue C2 https://doi.org/10.1051/jp4:1995202	journal	February 1995
Thermodynamics of Crystals and Melting Born, Max The Journal of Chemical Physics, Vol. 7, Issue 8 https://doi.org/10.1063/1.1750497	journal	August 1939
Atomic displacement in the CrMnFeCoNi high-entropy alloy – A scaling factor to predict solid solution strengthening Okamoto, Norihiko L.; Yuge, Koretaka; Tanaka, Katsushi AIP Advances, Vol. 6, Issue 12 https://doi.org/10.1063/1.4971371	journal	December 2016
Structural stability of high entropy alloys under pressure and temperature Ahmad, Azkar S.; Su, Y.; Liu, S. Y. Journal of Applied Physics, Vol. 121, Issue 23 https://doi.org/10.1063/1.4984796	journal	June 2017
Rare-earth high entropy alloys with hexagonal close-packed structure Qiao, J. W.; Bao, M. L.; Zhao, Y. J. Journal of Applied Physics, Vol. 124, Issue 19 https://doi.org/10.1063/1.5051514	journal	November 2018
Hexagonal High-entropy Alloys Feuerbacher, Michael; Heidelmann, Markus; Thomas, Carsten Materials Research Letters, Vol. 3, Issue 1 https://doi.org/10.1080/21663831.2014.951493	journal	August 2014
Design and tensile properties of a bcc Ti-rich high-entropy alloy with transformation-induced plasticity Lilensten, Lola; Couzinié, Jean-Philippe; Bourgon, Julie Materials Research Letters, Vol. 5, Issue 2 https://doi.org/10.1080/21663831.2016.1221861	journal	August 2016
Theory of the crystal structures of transition metals Pettifor, D. G. Journal of Physics C: Solid State Physics, Vol. 3, Issue 2 https://doi.org/10.1088/0022-3719/3/2/018	journal	February 1970
Approximate bandstructures of semiconductor alloys from tight-binding supercell calculations Boykin, Timothy B.; Kharche, Neerav; Klimeck, Gerhard Journal of Physics: Condensed Matter, Vol. 19, Issue 3 https://doi.org/10.1088/0953-8984/19/3/036203	journal	January 2007
A comparative first-principles study of martensitic phase transformations in TiPd ₂ and TiPd intermetallics Krcmar, M.; Morris, James R. Journal of Physics: Condensed Matter, Vol. 26, Issue 13 https://doi.org/10.1088/0953-8984/26/13/135401	journal	March 2014
On normal and anomalous self-diffusion in body-centred cubic metals: a computer simulation study Mikhin, A. G.; Osetsky, Yu N. Journal of Physics: Condensed Matter, Vol. 5, Issue 49 https://doi.org/10.1088/0953-8984/5/49/014	journal	December 1993
The Lindemann and Grüneisen Laws Gilvarry, J. J. Physical Review, Vol. 102, Issue 2 https://doi.org/10.1103/PhysRev.102.308	journal	April 1956
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Lindemann Law and Lattice Dynamics Shapiro, J. N. Physical Review B, Vol. 1, Issue 10 https://doi.org/10.1103/PhysRevB.1.3982	journal	May 1970
Vibrational frequencies via total-energy calculations. Applications to transition metals Ho, K. -M.; Fu, C. L.; Harmon, B. N. Physical Review B, Vol. 29, Issue 4 https://doi.org/10.1103/PhysRevB.29.1575	journal	February 1984
Calculations for the transverse N -point phonons in bcc Zr, Nb, and Mo Chen, Y.; Fu, C. -L.; Ho, K. -M. Physical Review B, Vol. 31, Issue 10 https://doi.org/10.1103/PhysRevB.31.6775	journal	May 1985
Phonon dispersion of the bcc phase of group-IV metals. I. bcc titanium Petry, W.; Heiming, A.; Trampenau, J. Physical Review B, Vol. 43, Issue 13 https://doi.org/10.1103/PhysRevB.43.10933	journal	May 1991
Phonon dispersion of the bcc phase of group-IV metals. II. bcc zirconium, a model case of dynamical precursors of martensitic transitions Heiming, A.; Petry, W.; Trampenau, J. Physical Review B, Vol. 43, Issue 13 https://doi.org/10.1103/PhysRevB.43.10948	journal	May 1991
Phonon dispersion of the bcc phase of group-IV metals. III. bcc hafnium Trampenau, J.; Heiming, A.; Petry, W. Physical Review B, Vol. 43, Issue 13 https://doi.org/10.1103/PhysRevB.43.10963	journal	May 1991
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
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
Structural and electronic properties of the martensitic alloys TiNi, TiPd, and TiPt Ye, Y. Y.; Chan, C. T.; Ho, K. M. Physical Review B, Vol. 56, Issue 7 https://doi.org/10.1103/PhysRevB.56.3678	journal	August 1997
hcp-bcc structural phase transformation of titanium: Analytic model calculations Masuda-Jindo, K.; Nishitani, S. R.; Van Hung, Vu Physical Review B, Vol. 70, Issue 18 https://doi.org/10.1103/PhysRevB.70.184122	journal	November 2004
Lattice dynamics of anharmonic solids from first principles Hellman, O.; Abrikosov, I. A.; Simak, S. I. Physical Review B, Vol. 84, Issue 18 https://doi.org/10.1103/PhysRevB.84.180301	journal	November 2011
Recovering hidden Bloch character: Unfolding electrons, phonons, and slabs Allen, P. B.; Berlijn, T.; Casavant, D. A. Physical Review B, Vol. 87, Issue 8 https://doi.org/10.1103/PhysRevB.87.085322	journal	February 2013
Temperature dependent effective potential method for accurate free energy calculations of solids Hellman, Olle; Steneteg, Peter; Abrikosov, I. A. Physical Review B, Vol. 87, Issue 10 https://doi.org/10.1103/PhysRevB.87.104111	journal	March 2013
Brillouin zone unfolding method for effective phonon spectra Boykin, Timothy B.; Ajoy, Arvind; Ilatikhameneh, Hesameddin Physical Review B, Vol. 90, Issue 20 https://doi.org/10.1103/PhysRevB.90.205214	journal	November 2014
Mode decomposition based on crystallographic symmetry in the band-unfolding method Ikeda, Yuji; Carreras, Abel; Seko, Atsuto Physical Review B, Vol. 95, Issue 2 https://doi.org/10.1103/PhysRevB.95.024305	journal	January 2017
Band structure theory of the bcc to hcp Burgers distortion Feng, Bojun; Widom, Michael Physical Review B, Vol. 98, Issue 17 https://doi.org/10.1103/PhysRevB.98.174108	journal	November 2018
Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory Souvatzis, P.; Eriksson, O.; Katsnelson, M. I. Physical Review Letters, Vol. 100, Issue 9 https://doi.org/10.1103/PhysRevLett.100.095901	journal	March 2008
Phonon-phonon coupling and the stability of the high-temperature bcc phase of Zr Ye, Y. -Y.; Chen, Y.; Ho, K. -M. Physical Review Letters, Vol. 58, Issue 17 https://doi.org/10.1103/PhysRevLett.58.1769	journal	April 1987
Universality of Physical Properties of Disordered Alloys Voronel, A.; Rabinovich, S.; Kisliuk, A. Physical Review Letters, Vol. 60, Issue 23 https://doi.org/10.1103/PhysRevLett.60.2402	journal	June 1988
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
Local lattice distortion in high-entropy alloys Song, Hongquan; Tian, Fuyang; Hu, Qing-Miao Physical Review Materials, Vol. 1, Issue 2 https://doi.org/10.1103/PhysRevMaterials.1.023404	journal	July 2017
Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys Ishibashi, Shoji; Ikeda, Yuji; Körmann, Fritz Physical Review Materials, Vol. 4, Issue 2 https://doi.org/10.1103/PhysRevMaterials.4.023608	journal	February 2020
Criteria for Predicting the Formation of Single-Phase High-Entropy Alloys Troparevsky, M. Claudia; Morris, James R.; Kent, Paul R. C. Physical Review X, Vol. 5, Issue 1 https://doi.org/10.1103/PhysRevX.5.011041	journal	March 2015
Outstanding radiation resistance of tungsten-based high-entropy alloys El-Atwani, O.; Li, N.; Li, M. Science Advances, Vol. 5, Issue 3 https://doi.org/10.1126/sciadv.aav2002	journal	March 2019
Multifunctional Alloys Obtained via a Dislocation-Free Plastic Deformation Mechanism Saito, T. Science, Vol. 300, Issue 5618 https://doi.org/10.1126/science.1081957	journal	April 2003

Similar Records

Phase transformations in body-centered cubic NbxHfZrTi high-entropy alloys

Journal Article · Wed Aug 15 00:00:00 EDT 2018 · Materials Characterization · OSTI ID:22805105

Irradiation-Induced Extremes Create Hierarchical Face-/Body-Centered-Cubic Phases in Nanostructured High Entropy Alloys

Journal Article · Thu Aug 20 00:00:00 EDT 2020 · Advanced Materials · OSTI ID:1694383

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
Crystal Structure
Crystal Symmetry
Lattice Dynamics
Phonons

Role of Static Displacements in Stabilizing Body Centered Cubic High Entropy Alloys

Citation Formats

References (66)

Similar Records

Related Subjects