A molecular dynamics study on the Mie-Grüneisen equation-of-state and high strain-rate behavior of equiatomic CoCrFeMnNi

Stewart, James Allen; Startt, Jacob Kyle; Dingreville, Remi Philippe Michel

doi:10.1080/21663831.2023.2280635

Title: A molecular dynamics study on the Mie-Grüneisen equation-of-state and high strain-rate behavior of equiatomic CoCrFeMnNi

Journal Article · 14 November 2023 · Materials Research Letters

DOI: https://doi.org/10.1080/21663831.2023.2280635 · OSTI ID:2217241

Stewart, James Allen ^[1];

^[1];

^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Through atomistic simulations, we uncover the dynamic properties of the Cantor alloy under shock-loading conditions and characterize its equation-of-state over a wide range of densities and pressures along with spall strength at ultra-high strain rates. Simulation results reveal the role of local phase transformations during the development of the shock wave on the alloy's high spall strength. The simulated shock Hugoniot results are in remarkable agreement with experimental data, validating the predictability of the model. These mechanistic insights along with the quantification of dynamical properties can drive further advancements in various applications of this class of alloys under extreme environments.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: NA0003525

OSTI ID:: 2217241

Alternate ID(s):: OSTI ID: 2311340

Report Number(s):: SAND-2023-13723J

Journal Information:: Materials Research Letters, Vol. 11, Issue 12; ISSN 2166-3831

Publisher:: Taylor and FrancisCopyright Statement

Country of Publication:: United States

Language:: English

References (46)

The role of intrinsic stacking fault in facilitating the pressure-induced phase transition in CoCrFeMnNi high entropy alloys Lin, Chih-Ming; Wang, Ching-Pao; Shieh, Sean R. Materials Chemistry and Physics, Vol. 275 https://doi.org/10.1016/j.matchemphys.2021.125273	journal	January 2022
Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study Choi, Won-Mi; Jo, Yong Hee; Sohn, Seok Su npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-017-0060-9	journal	January 2018
Multicomponent high-entropy Cantor alloys Cantor, B. Progress in Materials Science, Vol. 120 https://doi.org/10.1016/j.pmatsci.2020.100754	journal	July 2021
Effect of V content on microstructure and mechanical properties of the CoCrFeMnNiVx high entropy alloys Stepanov, N. D.; Shaysultanov, D. G.; Salishchev, G. A. Journal of Alloys and Compounds, Vol. 628 https://doi.org/10.1016/j.jallcom.2014.12.157	journal	April 2015
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
Molecular Dynamics Simulations of Shock Loading of Materials: A Review and Tutorial Wood, Mitchell A.; Cherukara, Mathew J.; Antillon, Edwin Reviews in Computational Chemistry, Vol. 30 https://doi.org/10.1002/9781119356059.ch2	book	April 2017
Some recent trends in research and technology of advanced thermal barrier coatings Schulz, Uwe; Leyens, Christoph; Fritscher, Klaus Aerospace Science and Technology, Vol. 7, Issue 1 https://doi.org/10.1016/S1270-9638(02)00003-2	journal	January 2003
Dynamic Behavior of Materials Meyers, Marc Andre https://doi.org/10.1002/9780470172278	book	September 1994
Development of an optically recording velocity interferometer system for laser induced shock waves measurements Moshe, E.; Dekel, E.; Henis, Z. Applied Physics Letters, Vol. 69, Issue 10 https://doi.org/10.1063/1.117587	journal	September 1996
High-Strain Rate Spall Strength Measurement for CoCrFeMnNi High-Entropy Alloy Ehler, Andrew; Dhiman, Abhijeet; Dillard, Tyler Metals, Vol. 12, Issue 9 https://doi.org/10.3390/met12091482	journal	September 2022
Molecular dynamics simulation of the shock response of materials: A tutorial Wen, Peng; Tao, Gang; Spearot, Douglas E. Journal of Applied Physics, Vol. 131, Issue 5 https://doi.org/10.1063/5.0076266	journal	February 2022
The influence of oxygen content on the α to ω phase transformation and shock hardening of titanium Cerreta, E.; Gray, G. T.; Lawson, A. C. Journal of Applied Physics, Vol. 100, Issue 1 https://doi.org/10.1063/1.2209540	journal	July 2006
Shock-induced dynamic response in single and nanocrystalline high-entropy alloy FeNiCrCoCu Liu, Shanshan; Feng, Genzhu; Xiao, Lijun International Journal of Mechanical Sciences, Vol. 239 https://doi.org/10.1016/j.ijmecsci.2022.107859	journal	February 2023
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
A critical review of high entropy alloys and related concepts Miracle, D. B.; Senkov, O. N. Acta Materialia, Vol. 122 https://doi.org/10.1016/j.actamat.2016.08.081	journal	January 2017
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Shock compression and spallation damage of high-entropy alloy Al0.1CoCrFeNi Zhang, N. B.; Xu, J.; Feng, Z. D. Journal of Materials Science & Technology, Vol. 128 https://doi.org/10.1016/j.jmst.2022.02.056	journal	November 2022
High Rates and Impact Experiments Ramesh, Kaliat T. Springer Handbook of Experimental Solid Mechanics https://doi.org/10.1007/978-0-387-30877-7_33	book	January 2008
Shock-induced spall in solid and liquid Cu at extreme strain rates Luo, Sheng-Nian; An, Qi; Germann, Timothy C. Journal of Applied Physics, Vol. 106, Issue 1 https://doi.org/10.1063/1.3158062	journal	July 2009
Dynamic mechanical contact behaviors and sintering mechanism of Al nanoparticles subjected to high-speed impact Jiang, Jun; Chen, Pengwan; Qiu, Jiali Materials Chemistry and Physics, Vol. 273 https://doi.org/10.1016/j.matchemphys.2021.125111	journal	November 2021
Formulas for determining local properties in molecular‐dynamics simulations: Shock waves Hardy, Robert J. The Journal of Chemical Physics, Vol. 76, Issue 1 https://doi.org/10.1063/1.442714	journal	January 1982
Extreme measurements with Photonic Doppler Velocimetry (PDV) Dolan, D. H. Review of Scientific Instruments, Vol. 91, Issue 5 https://doi.org/10.1063/5.0004363	journal	May 2020
Effect of crystallographic orientations on shock-induced plasticity for CoCrFeMnNi high-entropy alloy Liu, Beibei; Jian, Zhiyong; Guo, Long International Journal of Mechanical Sciences, Vol. 226 https://doi.org/10.1016/j.ijmecsci.2022.107373	journal	July 2022
Assessing Density-Functional Theory for Equation-Of-State Söderlind, Per; Young, David Computation, Vol. 6, Issue 1, p. 13 https://doi.org/10.3390/computation6010013	journal	February 2018
Mechanical and Corrosion Properties of Additively Manufactured CoCrFeMnNi High Entropy Alloy Melia, Michael A.; Carroll, Jay D.; Whetten, Shaun R. Additive Manufacturing, Vol. 29 https://doi.org/10.1016/j.addma.2019.100833	journal	October 2019
Density functional theory in the solid state Hasnip, Philip J.; Refson, Keith; Probert, Matt I. J. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011 https://doi.org/10.1098/rsta.2013.0270	journal	March 2014
Exceptionally high spallation strength for a high-entropy alloy demonstrated by experiments and simulations Thürmer, Daniel; Zhao, Shiteng; Deluigi, Orlando R. Journal of Alloys and Compounds, Vol. 895 https://doi.org/10.1016/j.jallcom.2021.162567	journal	February 2022
Superior Temperature-Dependent Mechanical Properties and Deformation Behavior of Equiatomic CoCrFeMnNi High-Entropy Alloy Additively Manufactured by Selective Laser Melting Kim, Young-Kyun; Yang, Sangsun; Lee, Kee-Ahn Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-65073-2	journal	May 2020
New materials from high-pressure experiments McMillan, Paul F. Nature Materials, Vol. 1, Issue 1 https://doi.org/10.1038/nmat716	journal	September 2002
Strain rate sensitivity and activation volume of AISI 321 stainless steel under dynamic impact loading: Grain size effect Tiamiyu, A. A.; Szpunar, J. A.; Odeshi, A. G. Materials Characterization, Vol. 154 https://doi.org/10.1016/j.matchar.2019.05.027	journal	August 2019
Evaluation of thermodynamic equations of state across chemistry and structure in the materials project Latimer, Katherine; Dwaraknath, Shyam; Mathew, Kiran npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0091-x	journal	July 2018
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
Microstructure and texture evolution during annealing of equiatomic CoCrFeMnNi high-entropy alloy Bhattacharjee, P. P.; Sathiaraj, G. D.; Zaid, M. Journal of Alloys and Compounds, Vol. 587 https://doi.org/10.1016/j.jallcom.2013.10.237	journal	February 2014
Shock Wave Compression of Condensed Matter Forbes, Jerry W. https://doi.org/10.1007/978-3-642-32535-9	book	January 2012
Shock Hugoniot calculations of polymers using quantum mechanics and molecular dynamics Chantawansri, Tanya L.; Sirk, Timothy W.; Byrd, Edward F. C. The Journal of Chemical Physics, Vol. 137, Issue 20 https://doi.org/10.1063/1.4767394	journal	November 2012
Nanoindentation into a high-entropy alloy – An atomistic study Alabd Alhafez, Iyad; Ruestes, Carlos J.; Bringa, Eduardo M. Journal of Alloys and Compounds, Vol. 803 https://doi.org/10.1016/j.jallcom.2019.06.277	journal	September 2019
Probing the phase transformation and dislocation evolution in dual-phase high-entropy alloys Fang, Qihong; Chen, Yang; Li, Jia International Journal of Plasticity, Vol. 114 https://doi.org/10.1016/j.ijplas.2018.10.014	journal	March 2019
Orientation dependent spall strength of tantalum single crystals Hahn, Eric N.; Fensin, Saryu J.; Germann, Timothy C. Acta Materialia, Vol. 159 https://doi.org/10.1016/j.actamat.2018.07.073	journal	October 2018
Velocity Interferometer System For Any Reflector (VISAR): Studies Of Wave Growth In Granular Explosives Setchell, Robert E. High Speed Photography, Videography, and Photonics I https://doi.org/10.1117/12.936275	conference	January 1984
Understanding the phase transformation mechanisms that affect the dynamic response of Fe-based microstructures at the atomic scales Mishra, Avanish; Lind, Jonathan; Kumar, Mukul Journal of Applied Physics, Vol. 130, Issue 21 https://doi.org/10.1063/5.0069935	journal	December 2021
Designing Radiation Resistance in Materials for Fusion Energy Zinkle, S. J.; Snead, L. L. Annual Review of Materials Research, Vol. 44, Issue 1 https://doi.org/10.1146/annurev-matsci-070813-113627	journal	July 2014
Applications of local crystal structure measures in experiment and simulation Ackland, G. J.; Jones, A. P. Physical Review B, Vol. 73, Issue 5 https://doi.org/10.1103/PhysRevB.73.054104	journal	February 2006
Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one Ma, Duancheng; Grabowski, Blazej; Körmann, Fritz Acta Materialia, Vol. 100 https://doi.org/10.1016/j.actamat.2015.08.050	journal	November 2015
The spall strength of condensed matter Grady, D. E. Journal of the Mechanics and Physics of Solids, Vol. 36, Issue 3 https://doi.org/10.1016/0022-5096(88)90015-4	journal	January 1988
Shock compression response of high entropy alloys Jiang, Z. J.; He, J. Y.; Wang, H. Y. Materials Research Letters, Vol. 4, Issue 4 https://doi.org/10.1080/21663831.2016.1191554	journal	May 2016
The Thermal Expansion of Solids Dugdale, J. S.; MacDonald, D. K. C. Physical Review, Vol. 89, Issue 4 https://doi.org/10.1103/PhysRev.89.832	journal	February 1953

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Title: A molecular dynamics study on the Mie-Grüneisen equation-of-state and high strain-rate behavior of equiatomic CoCrFeMnNi

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