Accurate classical short-range forces for the study of collision cascades in Fe–Ni–Cr

Béland, Laurent Karim; Tamm, Artur; Mu, Sai; Samolyuk, German D.; Osetsky, Yuri N.; Aabloo, Alvo; Klintenberg, Mattias; Caro, Alfredo; Stoller, Roger E.

doi:10.1016/j.cpc.2017.05.001

Title: Accurate classical short-range forces for the study of collision cascades in Fe–Ni–Cr

Journal Article · Wed May 10 00:00:00 EDT 2017 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2017.05.001· OSTI ID:1394416

^[1]; Tamm, Artur ^[2]; Mu, Sai ^[3]; Samolyuk, German D. ^[3]; Osetsky, Yuri N. ^[3]; Aabloo, Alvo ^[4]; Klintenberg, Mattias ^[5]; Caro, Alfredo ^[6]; Stoller, Roger E. ^[3]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Tartu (Estonia); Uppsala Univ. (Sweden)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Tartu (Estonia)
Uppsala Univ. (Sweden)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

The predictive power of a classical molecular dynamics simulation is largely determined by the physical validity of its underlying empirical potential. In the case of high-energy collision cascades, it was recently shown that correctly modeling interactions at short distances is necessary to accurately predict primary damage production. An ab initio based framework is introduced for modifying an existing embedded-atom method FeNiCr potential to handle these short-range interactions. Density functional theory is used to calculate the energetics of two atoms approaching each other, embedded in the alloy, and to calculate the equation of state of the alloy as it is compressed. The pairwise terms and the embedding terms of the potential are modi ed in accordance with the ab initio results. Using this reparametrized potential, collision cascades are performed in Ni₅₀Fe₅₀, Ni₈₀Cr₂₀ and Ni₃₃Fe₃₃Cr₃₃. The simulations reveal that alloying Ni and NiCr to Fe reduces primary damage production, in agreement with some previous calculations. Alloying Ni and NiFe to Cr does not reduce primary damage production, in contradiction with previous calculations.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1394416

Alternate ID(s):: OSTI ID: 1550064

Journal Information:: Computer Physics Communications, Vol. 219, Issue C; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 29 works

Citation information provided by
Web of Science

References (29)

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
Irradiation Resistance of Multicomponent Alloys Egami, T.; Guo, W.; Rack, P. D. Metallurgical and Materials Transactions A, Vol. 45, Issue 1 https://doi.org/10.1007/s11661-013-1994-2	journal	September 2013
Primary Radiation Damage Formation Stoller, R. E. Comprehensive Nuclear Materials https://doi.org/10.1016/B978-0-08-056033-5.00027-6	book	January 2012
Fe–Ni many-body potential for metallurgical applications Bonny, G.; Pasianot, R. C.; Malerba, L. Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 2 https://doi.org/10.1088/0965-0393/17/2/025010	journal	January 2009
The effect of temperature on primary defect formation in Ni–Fe alloy Wang, Chengbin; Zhang, Wei; Ren, Cuilan Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 321 https://doi.org/10.1016/j.nimb.2013.12.021	journal	February 2014
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
Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy Bonny, G.; Castin, N.; Terentyev, D. Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue 8 https://doi.org/10.1088/0965-0393/21/8/085004	journal	October 2013
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
Embedded-atom potential for hcp and fcc cobalt Pun, G. P. Purja; Mishin, Y. Physical Review B, Vol. 86, Issue 13 https://doi.org/10.1103/PhysRevB.86.134116	journal	October 2012
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
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
Differences in the accumulation of ion-beam damage in Ni and NiFe explained by atomistic simulations Béland, Laurent Karim; Samolyuk, German D.; Stoller, Roger E. Journal of Alloys and Compounds, Vol. 662 https://doi.org/10.1016/j.jallcom.2015.11.185	journal	March 2016
On the origin of large interstitial clusters in displacement cascades Calder, A. F.; Bacon, D. J.; Barashev, A. V. Philosophical Magazine, Vol. 90, Issue 7-8 https://doi.org/10.1080/14786430903117141	journal	March 2010
Atomistic material behavior at extreme pressures Béland, Laurent Karim; Osetsky, Yuri N.; Stoller, Roger E. npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2016.7	journal	August 2016
Non-equilibrium properties of interatomic potentials in cascade simulations in tungsten Sand, A. E.; Dequeker, J.; Becquart, C. S. Journal of Nuclear Materials, Vol. 470 https://doi.org/10.1016/j.jnucmat.2015.12.012	journal	March 2016
Impact of Short-Range Forces on Defect Production from High-Energy Collisions Stoller, R. E.; Tamm, A.; Béland, L. K. Journal of Chemical Theory and Computation, Vol. 12, Issue 6 https://doi.org/10.1021/acs.jctc.5b01194	journal	May 2016
Ab initio construction of interatomic potentials for uranium dioxide across all interatomic distances Tiwary, P.; van de Walle, A.; Grønbech-Jensen, N. Physical Review B, Vol. 80, Issue 17 https://doi.org/10.1103/PhysRevB.80.174302	journal	November 2009
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
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
Ab initio molecular dynamics for open-shell transition metals Kresse, G.; Hafner, J. Physical Review B, Vol. 48, Issue 17 https://doi.org/10.1103/PhysRevB.48.13115	journal	November 1993
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
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
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Vanderbilt, David Physical Review B, Vol. 41, Issue 11, p. 7892-7895 https://doi.org/10.1103/PhysRevB.41.7892	journal	April 1990
Pseudopotentials for high-throughput DFT calculations Garrity, Kevin F.; Bennett, Joseph W.; Rabe, Karin M. Computational Materials Science, Vol. 81 https://doi.org/10.1016/j.commatsci.2013.08.053	journal	January 2014
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
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
Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys Tamm, Artur; Aabloo, Alvo; Klintenberg, Mattias Acta Materialia, Vol. 99 https://doi.org/10.1016/j.actamat.2015.08.015	journal	October 2015
Lattice thermal conductivity of multi-component alloys Caro, M.; Béland, L. K.; Samolyuk, G. D. Journal of Alloys and Compounds, Vol. 648 https://doi.org/10.1016/j.jallcom.2015.06.035	journal	November 2015
The effect of alloying nickel with iron on the supersonic ballistic stage of high energy displacement cascades Béland, Laurent Karim; Osetsky, Yuri N.; Stoller, Roger E. Acta Materialia, Vol. 116 https://doi.org/10.1016/j.actamat.2016.06.031	journal	September 2016

Cited By (1)

Modified analytic embedded atom method potential for chromium Yang, Keliang; Lang, Lin; Deng, Huiqiu Modelling and Simulation in Materials Science and Engineering, Vol. 26, Issue 6 https://doi.org/10.1088/1361-651x/aaca48	journal	June 2018

Similar Records

Alloying effects on low-energy recoil events in concentrated solid-solution alloys

Journal Article · Fri Dec 06 00:00:00 EST 2019 · Journal of Nuclear Materials · OSTI ID:1394416

Zhao, Shijun; Liu, Bin; Samolyuk, German D.; +2 more

Features of primary damage by high energy displacement cascades in concentrated Ni-based alloys

Journal Article · Thu Feb 25 00:00:00 EST 2016 · Journal of Applied Physics · OSTI ID:1394416

Béland, Laurent Karim; Lu, Chenyang; Osetskiy, Yuri N.; +4 more

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni_0.5Co_0.5, Ni_0.5Fe_0.5, Ni_0.8Fe_0.2 and Ni_0.8Cr_0.2

Journal Article · Wed Aug 03 00:00:00 EDT 2016 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1394416

Zhao, Shijun; Stocks, George Malcolm; Zhang, Yanwen

Related Subjects

36 MATERIALS SCIENCE

Title: Accurate classical short-range forces for the study of collision cascades in Fe–Ni–Cr

Citation Formats

References (29)

Cited By (1)

Similar Records

Related Subjects