skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems: An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems

Abstract

Fe-Ni-Cr stainless-steels are important structural materials because of their superior strength and corrosion resistance. Atomistic studies of mechanical properties of stainless-steels, however, have been limited by the lack of high-fidelity interatomic potentials. Here in this paper, using density functional theory as a guide, we have developed a new Fe-Ni-Cr embedded atom method potential. We demonstrate that our potential enables stable molecular dynamics simulations of stainless-steel alloys at high temperatures, accurately reproduces the stacking fault energy—known to strongly influence the mode of plastic deformation (e.g., twinning vs. dislocation glide vs. cross-slip)—of these alloys over a range of compositions, and gives reasonable elastic constants, energies, and volumes for various compositions. The latter are pertinent for determining short-range order and solute strengthening effects. Our results suggest that our potential is suitable for studying mechanical properties of austenitic and ferritic stainless-steels which have vast implementation in the scientific and industrial communities.

Authors:
ORCiD logo [1];  [1];  [1]
  1. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1498764
Alternate Identifier(s):
OSTI ID: 1480144
Report Number(s):
SAND-2018-5499J
Journal ID: ISSN 0192-8651; 663351
Grant/Contract Number:  
AC04-94AL85000; NA0003525; NA-0003525
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Computational Chemistry
Additional Journal Information:
Journal Volume: 39; Journal Issue: 29; Journal ID: ISSN 0192-8651
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Zhou, Xiaowang W., Foster, Michael E., and Sills, Ryan B. An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems: An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems. United States: N. p., 2018. Web. doi:10.1002/jcc.25573.
Zhou, Xiaowang W., Foster, Michael E., & Sills, Ryan B. An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems: An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems. United States. doi:10.1002/jcc.25573.
Zhou, Xiaowang W., Foster, Michael E., and Sills, Ryan B. Wed . "An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems: An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems". United States. doi:10.1002/jcc.25573.
@article{osti_1498764,
title = {An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems: An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems},
author = {Zhou, Xiaowang W. and Foster, Michael E. and Sills, Ryan B.},
abstractNote = {Fe-Ni-Cr stainless-steels are important structural materials because of their superior strength and corrosion resistance. Atomistic studies of mechanical properties of stainless-steels, however, have been limited by the lack of high-fidelity interatomic potentials. Here in this paper, using density functional theory as a guide, we have developed a new Fe-Ni-Cr embedded atom method potential. We demonstrate that our potential enables stable molecular dynamics simulations of stainless-steel alloys at high temperatures, accurately reproduces the stacking fault energy—known to strongly influence the mode of plastic deformation (e.g., twinning vs. dislocation glide vs. cross-slip)—of these alloys over a range of compositions, and gives reasonable elastic constants, energies, and volumes for various compositions. The latter are pertinent for determining short-range order and solute strengthening effects. Our results suggest that our potential is suitable for studying mechanical properties of austenitic and ferritic stainless-steels which have vast implementation in the scientific and industrial communities.},
doi = {10.1002/jcc.25573},
journal = {Journal of Computational Chemistry},
issn = {0192-8651},
number = 29,
volume = 39,
place = {United States},
year = {2018},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on October 31, 2019
Publisher's Version of Record

Save / Share: