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

Abstract

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.

Authors:
ORCiD logo [1];  [2];  [3];  [3];  [3];  [4];  [5];  [6];  [3]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Univ. of Tartu (Estonia); Uppsala Univ. (Sweden)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. Univ. of Tartu (Estonia)
  5. Uppsala Univ. (Sweden)
  6. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1394416
Alternate Identifier(s):
OSTI ID: 1550064
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Computer Physics Communications
Additional Journal Information:
Journal Volume: 219; Journal Issue: C; Journal ID: ISSN 0010-4655
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Béland, Laurent Karim, Tamm, Artur, Mu, Sai, Samolyuk, German D., Osetsky, Yuri N., Aabloo, Alvo, Klintenberg, Mattias, Caro, Alfredo, and Stoller, Roger E. Accurate classical short-range forces for the study of collision cascades in Fe–Ni–Cr. United States: N. p., 2017. Web. https://doi.org/10.1016/j.cpc.2017.05.001.
Béland, Laurent Karim, Tamm, Artur, Mu, Sai, Samolyuk, German D., Osetsky, Yuri N., Aabloo, Alvo, Klintenberg, Mattias, Caro, Alfredo, & Stoller, Roger E. Accurate classical short-range forces for the study of collision cascades in Fe–Ni–Cr. United States. https://doi.org/10.1016/j.cpc.2017.05.001
Béland, Laurent Karim, Tamm, Artur, Mu, Sai, Samolyuk, German D., Osetsky, Yuri N., Aabloo, Alvo, Klintenberg, Mattias, Caro, Alfredo, and Stoller, Roger E. Wed . "Accurate classical short-range forces for the study of collision cascades in Fe–Ni–Cr". United States. https://doi.org/10.1016/j.cpc.2017.05.001. https://www.osti.gov/servlets/purl/1394416.
@article{osti_1394416,
title = {Accurate classical short-range forces for the study of collision cascades in Fe–Ni–Cr},
author = {Béland, Laurent Karim and Tamm, Artur and Mu, Sai and Samolyuk, German D. and Osetsky, Yuri N. and Aabloo, Alvo and Klintenberg, Mattias and Caro, Alfredo and Stoller, Roger E.},
abstractNote = {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.},
doi = {10.1016/j.cpc.2017.05.001},
journal = {Computer Physics Communications},
number = C,
volume = 219,
place = {United States},
year = {2017},
month = {5}
}

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