Computational Study of Short-Pulse Laser-Induced Generation of Crystal Defects in Ni-Based Single-Phase Binary Solid–Solution Alloys

He, Miao; Wu, Chengping; Shugaev, Maxim V.; Samolyuk, German D.; Zhigilei, Leonid V.

doi:10.1021/acs.jpcc.8b09922

Title: Computational Study of Short-Pulse Laser-Induced Generation of Crystal Defects in Ni-Based Single-Phase Binary Solid–Solution Alloys

Journal Article · 03 January 2019 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.8b09922 · OSTI ID:1495935

He, Miao ^[1]; Wu, Chengping ^[1]; Shugaev, Maxim V. ^[1]; Samolyuk, German D. ^[2];

^[1]

Univ. of Virginia, Charlottesville, VA (United States). Dept. of Materials Science and Engineering
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division

Single-phase concentrated solid–solution alloys exhibit enhanced mechanical characteristics and radiation damage resistance, making them promising candidate materials for applications involving an exposure to rapid localized energy deposition. We use large-scale atomistic modeling to investigate the mechanisms of the generation of vacancies, dislocations, stacking faults, and twin boundaries in Ni, Ni₅₀Fe₅₀, Ni₈₀Fe₂₀, and Ni₈₀Cr₂₀ targets irradiated by short laser pulses in the regime of melting and resolidification. The decrease in the thermal conductivity and strengthening of the electron–phonon coupling due to the intrinsic chemical disorder in the solid-solution alloys are found to have important implications on localization of the energy deposition and generation of thermoelastic stresses. The interaction of the laser-induced stress waves with the melting front is found to play a key role in roughening of the crystal–liquid interface and generation of dislocations upon the solidification. A common feature revealed in the structural analysis of all irradiated targets is the presence of high vacancy concentrations exceeding the equilibrium values at the melting temperature by about an order of magnitude. On the basis of the results of molecular dynamics simulations of solidification occurring at fixed levels of undercooling, the generation of vacancies is correlated with the velocity of the solidification front, and the processes responsible for creating the strong vacancy supersaturation are revealed. The suppression of the vacancy generation in the solid–solution alloys is also revealed and related to combined effect of enhanced vacancy mobility and higher energy of the vacancy formation in the alloy systems. The analysis of the first atomic shells surrounding the vacancy sites in Ni–Fe alloys uncovers the preference for the vacancy sites to be surrounded by Fe atoms and suggests that atomic-scale chemical heterogeneities may play an important role in defining the behavior and properties of the single-phase concentrated solid-solution alloys.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Virginia, Charlottesville, VA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF) (United States)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1495935

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 4 Vol. 123; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (67)

Atomic Movies of Laser-Induced Structural and Phase Transformations from Molecular Dynamics Simulations Wu, Chengping; Karim, Eaman T.; Volkov, Alexey N. Springer Series in Materials Science https://doi.org/10.1007/978-3-319-02898-9_4	book	January 2014
Combined atomistic-continuum model for simulation of laser interaction with metals: application in the calculation of melting thresholds in Ni targets of varying thickness Ivanov, D. S.; Zhigilei, L. V. Applied Physics A, Vol. 79, Issue 4-6 https://doi.org/10.1007/s00339-004-2607-0	journal	September 2004
Single and multiple shot near-infrared femtosecond laser pulse ablation thresholds of copper Kirkwood, S. E.; van Popta, A. C.; Tsui, Y. Y. Applied Physics A, Vol. 81, Issue 4 https://doi.org/10.1007/s00339-004-3135-7	journal	September 2005
Runaway lattice-mismatched interface in an atomistic simulation of femtosecond laser irradiation of Ag film–Cu substrate system Wu, Chengping; Thomas, Derek A.; Lin, Zhibin Applied Physics A, Vol. 104, Issue 3 https://doi.org/10.1007/s00339-011-6436-7	journal	May 2011
Microscopic mechanisms of laser spallation and ablation of metal targets from large-scale molecular dynamics simulations Wu, Chengping; Zhigilei, Leonid V. Applied Physics A, Vol. 114, Issue 1 https://doi.org/10.1007/s00339-013-8086-4	journal	December 2013
Nickel-niobium alloys obtained by picosecond pulsed laser quenching Lin, C. -J.; Spaepen, F. Acta Metallurgica, Vol. 34, Issue 7 https://doi.org/10.1016/0001-6160(86)90024-6	journal	July 1986
The calculation of stacking fault energies in FeNiCr alloys Miodownik, A. P. Calphad, Vol. 2, Issue 3 https://doi.org/10.1016/0364-5916(78)90010-x	journal	January 1978
Atomistic modeling of the γ and γ′-phases of the Ni–Al system Mishin, Y. Acta Materialia, Vol. 52, Issue 6 https://doi.org/10.1016/j.actamat.2003.11.026	journal	April 2004
Kinetic stages in the crystallization of deeply undercooled body-centered-cubic and face-centered-cubic metals Ashkenazy, Y.; Averback, R. S. Acta Materialia, Vol. 58, Issue 2 https://doi.org/10.1016/j.actamat.2009.09.030	journal	January 2010
Temperature dependence of the mechanical properties of equiatomic solid solution alloys with face-centered cubic crystal structures Wu, Z.; Bei, H.; Pharr, G. M. Acta Materialia, Vol. 81 https://doi.org/10.1016/j.actamat.2014.08.026	journal	December 2014
Thermodynamic and kinetic parameters of the chemical order–disorder transformation in L10 FeNi (tetrataenite) Bordeaux, N.; Montes-Arango, A. M.; Liu, J. Acta Materialia, Vol. 103 https://doi.org/10.1016/j.actamat.2015.10.042	journal	January 2016
Damage accumulation in ion-irradiated Ni-based concentrated solid-solution alloys Ullah, Mohammad W.; Aidhy, Dilpuneet S.; Zhang, Yanwen Acta Materialia, Vol. 109 https://doi.org/10.1016/j.actamat.2016.02.048	journal	May 2016
Materials response to glancing incidence femtosecond laser ablation Echlin, McLean P.; Titus, Michael S.; Straw, Marcus Acta Materialia, Vol. 124 https://doi.org/10.1016/j.actamat.2016.10.055	journal	February 2017
Suppression of vacancy cluster growth in concentrated solid solution alloys Zhao, Shijun; Velisa, Gihan; Xue, Haizhou Acta Materialia, Vol. 125 https://doi.org/10.1016/j.actamat.2016.11.050	journal	February 2017
The effect of damage accumulation behaviour on ablation thresholds and damage morphology in ultrafast laser micro-machining of common metals in air Mannion, P. T.; Magee, J.; Coyne, E. Applied Surface Science, Vol. 233, Issue 1-4 https://doi.org/10.1016/j.apsusc.2004.03.229	journal	June 2004
Temperature dependences of the electron–phonon coupling, electron heat capacity and thermal conductivity in Ni under femtosecond laser irradiation Lin, Zhibin; Zhigilei, Leonid V. Applied Surface Science, Vol. 253, Issue 15 https://doi.org/10.1016/j.apsusc.2007.01.032	journal	May 2007
Electron backscatter diffraction characterization of laser-induced periodic surface structures on nickel surface Sedao, Xxx; Maurice, Claire; Garrelie, Florence Applied Surface Science, Vol. 302 https://doi.org/10.1016/j.apsusc.2013.10.152	journal	May 2014
Modification of Cu surface with picosecond laser pulses Vincenc Oboňa, J.; Ocelík, V.; Rao, J. C. Applied Surface Science, Vol. 303 https://doi.org/10.1016/j.apsusc.2014.02.104	journal	June 2014
Spot size and pulse number dependence of femtosecond laser ablation thresholds of silicon and stainless steel Armbruster, Oskar; Naghilou, Aida; Kitzler, Markus Applied Surface Science, Vol. 396 https://doi.org/10.1016/j.apsusc.2016.11.229	journal	February 2017
Generation of nanocrystalline surface layer in short pulse laser processing of metal targets under conditions of spatial confinement by solid or liquid overlayer Shugaev, Maxim V.; Shih, Cheng-Yu; Karim, Eaman T. Applied Surface Science, Vol. 417 https://doi.org/10.1016/j.apsusc.2017.02.030	journal	September 2017
Pulsed laser ablation and incubation of nickel, iron and tungsten in liquids and air Lasemi, N.; Pacher, U.; Zhigilei, L. V. Applied Surface Science, Vol. 433 https://doi.org/10.1016/j.apsusc.2017.10.082	journal	March 2018
Structural dynamics of nanoscale gold by ultrafast electron crystallography Schäfer, Sascha; Liang, Wenxi; Zewail, Ahmed H. Chemical Physics Letters, Vol. 515, Issue 4-6 https://doi.org/10.1016/j.cplett.2011.09.042	journal	October 2011
Kinetics of order-disorder transformation of L12 FeNi3 in the Fe-Ni system Liu, J.; Riddiford, L. J.; Floristean, C. Journal of Alloys and Compounds, Vol. 689 https://doi.org/10.1016/j.jallcom.2016.08.036	journal	December 2016
Picosecond Pulsed Laser-Induced Melting and Glass Formation in Metals Lin, Chien-Jung; Spaepen, Frans; Turnbull, David Journal of Non-Crystalline Solids, Vol. 61-62 https://doi.org/10.1016/s0022-3093(84)80002-2	journal	January 1984
Pressure-transmitting boundary conditions for molecular-dynamics simulations Schäfer, Carsten; Urbassek, Herbert M.; Zhigilei, Leonid V. Computational Materials Science, Vol. 24, Issue 4 https://doi.org/10.1016/s0927-0256(01)00263-4	journal	July 2002
Atomic scale structure of sputtered metal multilayers Zhou, X. W.; Wadley, H. N. G.; Johnson, R. A. Acta Materialia, Vol. 49, Issue 19 https://doi.org/10.1016/s1359-6454(01)00287-7	journal	November 2001
Trapping of vacancies by rapid solidification Hillert, Mats; Schwind, Martin; Selleby, Malin Acta Materialia, Vol. 50, Issue 12 https://doi.org/10.1016/s1359-6454(02)00150-7	journal	July 2002
Nanocrystalline and Polyicosahedral Structure of a Nanospike Generated on Metal Surface Irradiated by a Single Femtosecond Laser Pulse Wu, Chengping; Zhigilei, Leonid V. The Journal of Physical Chemistry C, Vol. 120, Issue 8 https://doi.org/10.1021/acs.jpcc.6b00013	journal	February 2016
Growth Twinning and Generation of High-Frequency Surface Nanostructures in Ultrafast Laser-Induced Transient Melting and Resolidification Sedao, Xxx; Shugaev, Maxim V.; Wu, Chengping ACS Nano, Vol. 10, Issue 7 https://doi.org/10.1021/acsnano.6b02970	journal	July 2016
Photomechanical Processes and Effects in Ablation Paltauf, Günther; Dyer, Peter E. Chemical Reviews, Vol. 103, Issue 2 https://doi.org/10.1021/cr010436c	journal	February 2003
Atomistic Modeling of Short Pulse Laser Ablation of Metals: Connections between Melting, Spallation, and Phase Explosion Zhigilei, Leonid V.; Lin, Zhibin; Ivanov, Dmitriy S. The Journal of Physical Chemistry C, Vol. 113, Issue 27 https://doi.org/10.1021/jp902294m	journal	May 2009
Molecular Dynamics Simulation of Laser Melting of Nanocrystalline Au Lin, Zhibin; Leveugle, Elodie; Bringa, Eduardo M. The Journal of Physical Chemistry C, Vol. 114, Issue 12 https://doi.org/10.1021/jp909328q	journal	December 2009
Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys Zhang, Yanwen; Stocks, G. Malcolm; Jin, Ke Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9736	journal	October 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
Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni _0.5 Co _0.5 , Ni _0.5 Fe _0.5 , Ni _0.8 Fe _0.2 and Ni _0.8 Cr _0.2 Zhao, Shijun; Stocks, G. Malcolm; Zhang, Yanwen Physical Chemistry Chemical Physics, Vol. 18, Issue 34 https://doi.org/10.1039/c6cp05161h	journal	January 2016
The melting lines of model systems calculated from coexistence simulations Morris, James R.; Song, Xueyu The Journal of Chemical Physics, Vol. 116, Issue 21 https://doi.org/10.1063/1.1474581	journal	June 2002
Nanocrystalline structure of nanobump generated by localized photoexcitation of metal film Ivanov, Dmitriy S.; Lin, Zhibin; Rethfeld, Baerbel Journal of Applied Physics, Vol. 107, Issue 1 https://doi.org/10.1063/1.3276161	journal	January 2010
Mapping of femtosecond laser-induced collateral damage by electron backscatter diffraction Kumar, Anish; Pollock, Tresa M. Journal of Applied Physics, Vol. 110, Issue 8 https://doi.org/10.1063/1.3653839	journal	October 2011
Microscopic mechanisms of laser ablation of organic solids in the thermal and stress confinement irradiation regimes Zhigilei, Leonid V.; Garrison, Barbara J. Journal of Applied Physics, Vol. 88, Issue 3 https://doi.org/10.1063/1.373816	journal	August 2000
Molecular dynamics with coupling to an external bath Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F. The Journal of Chemical Physics, Vol. 81, Issue 8 https://doi.org/10.1063/1.448118	journal	October 1984
Influence of crystal orientation on the formation of femtosecond laser-induced periodic surface structures and lattice defects accumulation Sedao, Xxx; Maurice, Claire; Garrelie, Florence Applied Physics Letters, Vol. 104, Issue 17 https://doi.org/10.1063/1.4874626	journal	April 2014
Dislocation injection in strontium titanate by femtosecond laser pulses Titus, Michael S.; Echlin, McLean P.; Gumbsch, Peter Journal of Applied Physics, Vol. 118, Issue 7 https://doi.org/10.1063/1.4928772	journal	August 2015
Features of primary damage by high energy displacement cascades in concentrated Ni-based alloys Béland, Laurent Karim; Lu, Chenyang; Osetskiy, Yuri N. Journal of Applied Physics, Vol. 119, Issue 8 https://doi.org/10.1063/1.4942533	journal	February 2016
Time-resolved structural dynamics of thin metal films heated with femtosecond optical pulses Chen, J.; Chen, W. -K.; Tang, J. Proceedings of the National Academy of Sciences, Vol. 108, Issue 47 https://doi.org/10.1073/pnas.1115237108	journal	November 2011
Electron–phonon coupling in Ni-based binary alloys with application to displacement cascade modeling Samolyuk, G. D.; Béland, L. K.; Stocks, G. M. Journal of Physics: Condensed Matter, Vol. 28, Issue 17 https://doi.org/10.1088/0953-8984/28/17/175501	journal	April 2016
Extracting dislocations and non-dislocation crystal defects from atomistic simulation data Stukowski, Alexander; Albe, Karsten Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 8 https://doi.org/10.1088/0965-0393/18/8/085001	journal	September 2010
Interatomic potential to study plasticity in stainless steels: the FeNiCr model alloy Bonny, G.; Terentyev, D.; Pasianot, R. C. Modelling and Simulation in Materials Science and Engineering, Vol. 19, Issue 8 https://doi.org/10.1088/0965-0393/19/8/085008	journal	November 2011
Structure identification methods for atomistic simulations of crystalline materials Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 4 https://doi.org/10.1088/0965-0393/20/4/045021	journal	May 2012
Automated identification and indexing of dislocations in crystal interfaces Stukowski, Alexander; Bulatov, Vasily V.; Arsenlis, Athanasios Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 8 https://doi.org/10.1088/0965-0393/20/8/085007	journal	October 2012
Computational study of cooling rates and recrystallization kinetics in short pulse laser quenching of metal targets Duff, William H.; Zhigilei, Leonid V. Journal of Physics: Conference Series, Vol. 59 https://doi.org/10.1088/1742-6596/59/1/088	journal	April 2007
Combined atomistic-continuum modeling of short-pulse laser melting and disintegration of metal films Ivanov, Dmitriy S.; Zhigilei, Leonid V. Physical Review B, Vol. 68, Issue 6 https://doi.org/10.1103/physrevb.68.064114	journal	August 2003
Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments Luo, Sheng-Nian; Ahrens, Thomas J.; Çağın, Tahir Physical Review B, Vol. 68, Issue 13 https://doi.org/10.1103/physrevb.68.134206	journal	October 2003
Electron-phonon coupling and electron heat capacity of metals under conditions of strong electron-phonon nonequilibrium Lin, Zhibin; Zhigilei, Leonid V.; Celli, Vittorio Physical Review B, Vol. 77, Issue 7 https://doi.org/10.1103/physrevb.77.075133	journal	February 2008
Computational study of the generation of crystal defects in a bcc metal target irradiated by short laser pulses Lin, Zhibin; Johnson, Robert A.; Zhigilei, Leonid V. Physical Review B, Vol. 77, Issue 21 https://doi.org/10.1103/physrevb.77.214108	journal	June 2008
Material swelling as the first step in the ablation of metals by ultrashort laser pulses Savolainen, Juha-Matti; Christensen, Martin S.; Balling, Peter Physical Review B, Vol. 84, Issue 19 https://doi.org/10.1103/physrevb.84.193410	journal	November 2011
Generation of subsurface voids and a nanocrystalline surface layer in femtosecond laser irradiation of a single-crystal Ag target Wu, Chengping; Christensen, Martin S.; Savolainen, Juha-Matti Physical Review B, Vol. 91, Issue 3 https://doi.org/10.1103/physrevb.91.035413	journal	January 2015
Mechanism of single-pulse ablative generation of laser-induced periodic surface structures Shugaev, Maxim V.; Gnilitskyi, Iaroslav; Bulgakova, Nadezhda M. Physical Review B, Vol. 96, Issue 20 https://doi.org/10.1103/physrevb.96.205429	journal	November 2017
Solidification Velocities in Deeply Undercooled Silver Chan, Wai-Lun; Averback, Robert S.; Cahill, David G. Physical Review Letters, Vol. 102, Issue 9 https://doi.org/10.1103/physrevlett.102.095701	journal	March 2009
Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys Granberg, F.; Nordlund, K.; Ullah, Mohammad W. Physical Review Letters, Vol. 116, Issue 13 https://doi.org/10.1103/physrevlett.116.135504	journal	April 2016
Effect of Pressure Relaxation on the Mechanisms of Short-Pulse Laser Melting Ivanov, Dmitriy S.; Zhigilei, Leonid V. Physical Review Letters, Vol. 91, Issue 10 https://doi.org/10.1103/physrevlett.91.105701	journal	September 2003
Kinetic Limit of Heterogeneous Melting in Metals Ivanov, Dmitriy S.; Zhigilei, Leonid V. Physical Review Letters, Vol. 98, Issue 19 https://doi.org/10.1103/physrevlett.98.195701	journal	May 2007
Accumulation effects in laser ablation of metals with high-repetition-rate lasers Raciukaitis, Gediminas; Brikas, Marijus; Gecys, Paulius High-Power Laser Ablation 2008, SPIE Proceedings https://doi.org/10.1117/12.782937	conference	June 2008
An Atomic-Level View of Melting Using Femtosecond Electron Diffraction Siwick, Bradley J.; Dwyer, Jason R.; Jordan, Robert E. Science, Vol. 302, Issue 5649 https://doi.org/10.1126/science.1090052	journal	November 2003
The Formation of Warm Dense Matter: Experimental Evidence for Electronic Bond Hardening in Gold Ernstorfer, R.; Harb, M.; Hebeisen, C. T. Science, Vol. 323, Issue 5917 https://doi.org/10.1126/science.1162697	journal	February 2009
Formation of nanocavities in the surface layer of an aluminum target irradiated by a femtosecond laser pulse Ashitkov, S. I.; Inogamov, N. A.; Zhakhovskii, V. V. JETP Letters, Vol. 95, Issue 4 https://doi.org/10.1134/s0021364012040042	journal	April 2012
Laser-induced damage on single-crystal metal surfaces Jee, Yong; Becker, Michael F.; Walser, Rodger M. Journal of the Optical Society of America B, Vol. 5, Issue 3 https://doi.org/10.1364/josab.5.000648	journal	January 1988
Pressure Waves in Microscopic Simulations of Laser Ablation Leonid Zhigilei, V.; Garrison, Barbara J. MRS Proceedings, Vol. 538 https://doi.org/10.1557/proc-538-491	journal	January 1998

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