Online citations, reference lists, and bibliographies.
← Back to Search

Generalized Framework For Interatomic Potential Design: Application To Fe–He System

Mark A. Tschopp, Kiran Solanki, Kiran Solanki, Michael I. Baskes, F. Gao, X. Sun, M. Horstemeyer
Published 2012 · Materials Science

Cite This
Download PDF
Analyze on Scholarcy
Share
Radiation damage phenomena plays an important role in the lifetime of structural materials for future fusion power reactors. Developing predictive multiscale models for material behavior under irradiation conditions in a fusion reactor requires understanding the mechanisms associated with radiation damage phenomena, the He interaction with microstructures, and quantifying the associated uncertainties. Nanoscale simulations and interatomic potentials play an important role in exploring the physics of nanoscale structures. However, while interatomic potentials are designed for a specific purpose, they are often used for studying mechanisms outside of the intended purpose. Hence, a generalized framework for interatomic potential design is designed such that it can allow a researcher to tailor an interatomic potential towards specific properties. This methodology produces an interatomic potential design map, which contains multiple interatomic potentials and is capable of exploring different nanoscale phenomena observed in experiments. This methodology is efficient and provides the means to assess uncertainties in nanostructure properties due to the interatomic potential fitting process. As an initial example with relevance to fusion reactors, an Fe–He interatomic potential design map is developed using this framework to show its profound effect.
This paper references
10.1016/J.ACTAMAT.2007.08.041
A modified embedded-atom method interatomic potential for the Fe–H system
Byeong-Joo Lee (2006)
10.1088/0965-0393/2/1/011
Modified embedded atom potentials for HCP metals
M. Baskes (1994)
10.1016/S0022-3115(00)00315-9
Performance limits for fusion first-wall structural materials
D. L. Smith (1999)
10.1103/PHYSREVB.46.2727
Modified embedded-atom potentials for cubic materials and impurities.
Baskes (1992)
10.1016/J.JNUCMAT.2006.02.015
Diffusion of He interstitials in grain boundaries in α-Fe
Fei Gao (2006)
10.1016/J.JNUCMAT.2007.03.035
Atomistic Modeling of Helium Interacting with Screw Dislocations in α-Fe
H. Heinisch (2007)
10.1080/14786430310001613264
Development of new interatomic potentials appropriate for crystalline and liquid iron
M. Mendelev (2003)
10.1016/J.JNUCMAT.2007.03.018
Development of a Fe-He interatomic potential based on electronic structure calculations
T. Seletskaia (2007)
10.1016/J.COSSMS.2004.09.004
Reduced-activation bainitic and martensitic steels for nuclear fusion applications
R. Klueh (2004)
10.1016/J.JNUCMAT.2008.12.323
Recent progress toward development of reduced activation ferritic/martensitic steels for fusion structural applications
R. J. Kurtz (2009)
10.1016/J.COMMATSCI.2010.06.036
Dimensionality of interstitial He migration in 〈1 1 0〉 tilt grain boundaries in α-Fe
D. Terentyev (2010)
10.1016/S0022-3115(98)00352-3
The challenge of developing structural materials for fusion power systems
E. Bloom (1998)
10.1016/J.JNUCMAT.2006.05.041
On the effects of irradiation and helium on the yield stress changes and hardening and non-hardening embrittlement of ∼8Cr tempered martensitic steels : Compilation and analysis of existing data
T. Yamamoto (2006)
10.1016/J.JNUCMAT.2003.08.019
MD and KMC modeling of the growth and shrinkage mechanisms of helium–vacancy clusters in Fe
K. Morishita (2003)
10.1103/PHYSREVB.72.064117
Ab initio study of helium in α-Fe : Dissolution, migration, and clustering with vacancies
Chu-Chun Fu (2005)
10.1016/0022-3115(90)90242-F
The influence of helium on microstructural evolution: Implications for DT fusion reactors
R. Stoller (1990)
10.1016/J.JNUCMAT.2003.09.001
Helium accumulation in metals during irradiation – where do we stand?
H. Trinkaus (2003)
10.1016/J.JNUCMAT.2008.08.029
Pair potential for Fe-He
N. Juslin (2008)
10.1080/03610918208812265
A distribution-free approach to inducing rank correlation among input variables
R. L. Iman (1982)
10.1063/1.3126709
Fast three dimensional migration of He clusters in bcc Fe and Fe–Cr alloys
D. Terentyev (2009)
10.1103/PHYSREVB.40.6085
Semiempirical modified embedded-atom potentials for silicon and germanium.
Baskes (1989)
10.1088/0029-5515/24/8/009
The influence of helium on the bulk properties of fusion reactor structural materials
H. Ullmaier (1984)
10.1016/J.JNUCMAT.2010.08.006
Development of a pair potential for Fe–He by lattice inversion
P. Chen (2010)
10.1016/J.JNUCMAT.2008.12.159
Migration of vacancies, He interstitials and He-vacancy clusters at grain boundaries in α-Fe
Fei Gao (2009)
10.1016/S0022-3115(98)00355-9
Materials integration issues for high performance fusion power systems 1 Work supported by the US Department of Energy, Office of Fusion Energy, under Contract W-31-109-Eng-38. 1
D. Smith (1998)
10.1080/14786430903298768
Implementation of a new Fe–He three-body interatomic potential for molecular dynamics simulations
R. Stoller (2010)
10.1103/PHYSREVLETT.94.046403
Magnetic interactions influence the properties of helium defects in iron.
T. Seletskaia (2005)
10.1103/PHYSREVB.29.2963
Universal features of the equation of state of metals
J. Rose (1984)
10.1103/PHYSREVB.44.4206
Helium desorption from Fe and V by atomic diffusion and bubble migration.
Vassen (1991)
10.1007/S11837-011-0102-6
The potential of atomistic simulations and the knowledgebase of interatomic models
E. Tadmor (2011)
10.1080/01418619708207198
Computer simulation of point defect properties in dilute Fe—Cu alloy using a many-body interatomic potential
Graeme Ackland (1997)
10.1080/14786430903270650
Atomistic studies of helium defect properties in bcc iron: Comparison of He–Fe potentials
D. Stewart (2010)
10.1103/PHYSREVB.80.054104
Properties of Helium Defects in BCC and FCC Metals Investigated with Density Functional Theory
X. Zu (2009)
10.1007/S10820-007-9049-X
Self-Irradiation Cascade Simulations in Plutonium Metal: Model Behavior at High Energy
S. Valone (2007)
10.1016/J.JNUCMAT.2011.06.008
A new Fe–He interatomic potential based on ab initio calculations in α-Fe
F. Gao (2011)
10.1016/J.JNUCMAT.2006.02.016
Calculation of helium defect clustering properties in iron using a multi-scale approach
T. Seletskaia (2006)
10.1520/STP23757S
Materials Selection in Mechanical Design
M. Ashby (1992)
10.1016/J.JNUCMAT.2006.02.027
Interaction of helium atoms with edge dislocations in α-Fe
H. Heinisch (2006)
10.1016/0022-3115(83)90047-8
Mechanisms of helium interaction with radiation effects in metals and alloys: A review
L. K. Mansur (1983)
10.1016/J.JNUCMAT.2004.04.319
Recent results of the reduced activation ferritic/martensitic steel development
S. Jitsukawa (2004)
10.1016/S0022-3115(00)00220-8
Progress and critical issues of reduced activation ferritic/martensitic steel development
B. Schaaf (2000)
10.1016/J.JNUCMAT.2010.03.009
A new Fe–He pair potential
N. Gao (2010)



This paper is referenced by
10.1016/J.COMMATSCI.2019.03.060
Uncertainty and sensitivity analysis of mechanical and thermal properties computed through Embedded Atom Method potential
G. Dhaliwal (2019)
10.1002/9781119018377.CH2
From Electrons to Atoms: Designing an Interatomic Potential for Fe-C Alloys
L. Liyanage (2018)
10.1186/s40192-016-0051-6
The MEAM parameter calibration tool: an explicit methodology for hierarchical bridging between ab initio and atomistic scales
C. Barrett (2016)
10.1016/J.PHYSE.2015.01.046
First-principles calculation and molecular dynamics simulation of fracture behavior of VN layers under uniaxial tension
Tao Fu (2015)
10.1115/1.4037455
Quantifying Parameter Sensitivity and Uncertainty for Interatomic Potential Design: Application to Saturated Hydrocarbons
M. A. Tschopp (2018)
10.1007/S11837-014-1244-0
Hierarchical Bridging Between Ab Initio and Atomistic Level Computations: Calibrating the Modified Embedded Atom Method (MEAM) Potential (Part A)
M. Horstemeyer (2015)
10.1016/J.COMMATSCI.2016.09.041
Understanding the uncertainty of interatomic potentials’ parameters and formalism
Alexander P. Moore (2017)
10.1002/9781119018377.CH18
Integrated Computational Materials Engineering (ICME) Pedagogy
N. Sukhija (2018)
10.2172/1043140
Challenges in Modeling the Degradation of Ceramic Waste Forms
R. Devanathan (2011)
10.1155/2013/525673
Geometry Optimization Calculations for the Elasticity of Gold at High Pressure
E. Güler (2013)
10.1016/J.PMATSCI.2016.11.001
Interfacial segregation and grain boundary embrittlement: An overview and critical assessment of experimental data and calculated results
P. Lejček (2017)
10.1088/0256-307X/30/5/056201
Embedded Atom Method-Based Geometry Optimization Aspects of Body-Centered Cubic Metals
M. Güler (2013)
10.1016/J.APSUSC.2015.08.012
MD simulation of growth of Pd on Cu (1 1 1) and Cu on Pd (1 1 1) substrates
Tao Fu (2015)
10.1557/MRC.2018.155
Integrating exploratory data analytics into ReaxFF parameterization
Efraín Hernández-Rivera (2018)
10.1142/S201032471540007X
Molecular Dynamics Simulation of Iron — A Review
C. P. Chui (2015)
10.1016/J.CERAMINT.2015.07.027
Molecular dynamics simulation of TiN (001) thin films under indentation
Tao Fu (2015)
Influence of Parameters of a Reactive Interatomic Potential on the Properties of Saturated Hydrocarbons
M. A. Tschopp (2017)
10.1103/PHYSREVB.85.064108
Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries in α -Fe
M. A. Tschopp (2012)
10.1016/J.PHYSE.2016.10.019
Molecular dynamics simulation of nano-indentation on Ti-V multilayered thin films
C. Feng (2017)
10.1007/s11661-012-1430-z
Atomistic Investigation of the Role of Grain Boundary Structure on Hydrogen Segregation and Embrittlement in α-Fe
Kiran Solanki (2012)
Semantic Scholar Logo Some data provided by SemanticScholar