Molecular dynamics simulation of primary irradiation defect formation in Fe–10%Cr alloy

Abstract Molecular dynamics simulations of displacement cascades in Fe and Fe–10%Cr have been performed for primary knock-on energies from 1 to 20 keV using two different Finnis–Sinclair style interatomic potentials. The different potentials were fit to describe the extremes of positive (attractive) and negative (repulsive) binding between substitutional Cr atoms and Fe self-interstitial atoms. As expected, the effect of Cr on the collisional stage of cascade evolution and on the number of point defects and point defect clusters produced is quite minimal. However, the quantity of mixed Fe–Cr dumbbells produced is sensitive to the choice of potential.

[1]  Janne Wallenius,et al.  Modeling of chromium precipitation in Fe-Cr alloys , 2004 .

[2]  J. M. Perlado,et al.  Dynamics of self-interstitial migration in Fe-Cu alloys , 2001 .

[3]  Seungwu Han,et al.  Development of new interatomic potentials appropriate for crystalline and liquid iron , 2003 .

[4]  H. Maeta,et al.  Point Defects and Induced Magnetic Anisotropy in Fast Neutron Irradiated Iron , 1984 .

[5]  W. B. Pearson,et al.  A handbook of lattice spacings and structures of metals and alloys , 1958 .

[6]  D. Maroudas,et al.  Energetics of formation and migration of self-interstitials and self-interstitial clusters in α-iron , 1997 .

[7]  J. Wallenius,et al.  Molecular dynamics simulation of displacement cascades in Fe–Cr alloys , 2004 .

[8]  C. Domain,et al.  Ab initio calculations of defects in Fe and dilute Fe-Cu alloys , 2001 .

[9]  Chu-Chun Fu,et al.  Stability and mobility of mono- and di-interstitials in alpha-Fe. , 2004, Physical review letters.

[10]  H. Mori,et al.  Effects of chromium on the one-dimensional motion of interstitial-type dislocation loops in iron , 2004 .

[11]  J. Andersson,et al.  Thermodynamic properties of the CrFe system , 1987 .

[12]  T. D. Rubia,et al.  Progress in the development of a molecular dynamics code for high-energy cascade studies , 1990 .

[13]  D. Bacon,et al.  A molecular dynamics study of displacement cascades in α-iron , 1993 .

[14]  M. Finnis,et al.  A simple empirical N-body potential for transition metals , 1984 .

[15]  Vítek,et al.  Many-body potentials and atomic-scale relaxations in noble-metal alloys. , 1990, Physical review. B, Condensed matter.

[16]  M. Parrinello,et al.  Crystal structure and pair potentials: A molecular-dynamics study , 1980 .

[17]  D. Farkas,et al.  EMBEDDED ATOM COMPUTER SIMULATION OF LATTICE DISTORTION AND DISLOCATION CORE STRUCTURE AND MOBILITY IN Fe-Cr ALLOYS , 1996 .

[18]  M. Baskes,et al.  Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals , 1983 .

[19]  Kazuhito Ohsawa,et al.  Determination of N-body potential for Fe-Cr alloy system and its application to defect study , 1999 .

[20]  Brian D. Wirth,et al.  Primary damage formation in bcc iron , 1997 .

[21]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[22]  Graeme Ackland,et al.  Computer simulation of point defect properties in dilute Fe—Cu alloy using a many-body interatomic potential , 1997 .

[23]  Joshua R. Smith,et al.  Universal features of the equation of state of metals , 1984 .

[24]  W. A. Dench.  Adiabatic high-temperature calorimeter for the measurement of heats of alloying , 1963 .

[25]  N. Soneda,et al.  Defect production, annealing kinetics and damage evolution in α-Fe: An atomic-scale computer simulation , 1998 .

[26]  J. Bigot,et al.  A study of irradiated FeCr alloys: deviations from Matthiessen's rule and interstitial migration , 1987 .

[27]  M. Robinson,et al.  A proposed method of calculating displacement dose rates , 1975 .

[28]  Charlotte Becquart,et al.  Influence of the interatomic potentials on molecular dynamics simulations of displacement cascades , 2000 .

[29]  H. Abe,et al.  Interaction of solutes with irradiation-induced defects of electron-irradiated dilute iron alloys , 1999 .

[30]  D. Bacon,et al.  Computer simulation of defect production by displacement cascades in metals , 1995 .

[31]  L. Malerba,et al.  Diffusivity of solute atoms, matrix atoms and interstitial atoms in Fe–Cr alloys: a molecular dynamics study , 2004 .