The primary damage state in fcc, bcc and hcp metals as seen in molecular dynamics simulations

Recent progress in the use of molecular dynamics (MD) to investigate the primary state of damage due to displacement cascades in metals is reviewed, with particular emphasis on the influence of crystal structure. Topics considered include the effect on defect formation in pure metals and alloys of primary knock-on atom (PKA) energy and irradiation temperature. An earlier empirical relationship between the production efficiency of Frenkel pairs and cascade energy is seen to have wide validity, and the reduction in efficiency with increasing irradiation temperature is small. Crystal structure has little effect on the defect number. In terms of the development of models to describe the evolution of radiation damage and its role in irradiation-induced changes in material properties, the important parameters are not only the total number of Frenkel defects per cascade but also the distribution of their population in clusters and the form and mobility of these clusters. Self-interstitial atoms form clusters in the cascade process in all metals, and the extent of this clustering does appear to vary from metal to metal. Vacancy clustering is also variable. The mobility of all clusters depends on their dislocation character and thus on the crystal structure and stacking fault energy. It is shown that computer simulation can provide detailed information on the properties of these defects.

[1]  T. A. Lewis,et al.  A molecular dynamics study of temperature effects on defect production by displacement cascades in α-iron , 1997 .

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

[3]  D. Bacon.  Defect Production in Irradiated Metals: Insight from Computer Simulation , 1996 .

[4]  D. Bacon,et al.  Defect production due to displacement cascades in metals as revealed by computer simulation , 1997 .

[5]  J. Kinney,et al.  Defect production efficiencies in thermal neutron irradiated copper and molybdenum , 1984 .

[6]  D. Bacon,et al.  Molecular dynamics study of displacement cascades in Ni3Al I. General features and defect production efficiency , 1995 .

[7]  A. Almazouzi,et al.  Cascade overlap induced amorphization and disordering in irradiated intermetallics NiAl and Ni3Al: A molecular dynamics study , 1997 .

[8]  Robert S Averback,et al.  Ion-irradiation studies of the damage function of copper and silver , 1978 .

[9]  D. Bacon,et al.  Molecular dynamics study of displacement cascades in Ni3Al. II: Kinetics, disordering and atomic mixing , 1995 .

[10]  P. Jung.  Atomic displacement functions of cubic metals , 1983 .

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

[12]  M. Nastasi,et al.  Molecular dynamics simulations of a 10keV cascade in β-NiAl , 1995 .

[13]  A. Serra,et al.  Computer simulation of vacancy and interstitial clusters in bcc and fcc metals , 1997 .

[14]  C. Woo,et al.  Production bias due to clustering of point defects in irradiation-induced cascades , 1992 .

[15]  C. Woo,et al.  On the experimental determination of the migrating defect fraction under cascade damage conditions , 1994 .

[16]  D. Bacon,et al.  Displacement Cascades in Metals , 1992 .

[17]  R S Pease,et al.  REVIEW ARTICLES: The Displacement of Atoms in Solids by Radiation , 1955 .

[18]  R. Stoller,et al.  A comparison of displacement cascades in copper and iron by molecular dynamics and its application to microstructural evolution , 1995 .

[19]  Mo Li,et al.  Disorder-induced amorphization , 1997 .

[20]  Deng,et al.  Molecular-dynamics study of displacement cascades in Cu-Au solid solutions. , 1996, Physical review. B, Condensed matter.

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

[22]  D. Bacon,et al.  Computer simulation of displacement cascade effects in metals , 1997 .

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

[24]  L. M. Howe,et al.  A molecular dynamics study of high-energy displacement cascades in α-zirconium , 1998 .

[25]  A. G. Crocker,et al.  Introduction to dislocations, 3rd ed.: By D. Hull and D. J. Bacon. Pp. 257. Pergamon Press, Oxford. 1984. Hard cover £20.00, Flexicover £7.50 , 1985 .

[26]  A. Serra,et al.  Aspects of microstructure evolution under cascade damage conditions , 1997 .

[27]  J. Evans,et al.  Significant differences in defect accumulation behaviour between fcc and bcc crystals under cascade damage conditions , 1995 .

[28]  D. Hull,et al.  Introduction to Dislocations , 1968 .

[29]  N. Doan,et al.  Simulation of displacement cascades in Ni–Al ordered alloys , 1997 .

[30]  C. English,et al.  Insight into Cascade Processes Arising from Studies of Cascade Collapse , 1987 .

[31]  U. Chatterjee,et al.  Effect of unconventional feeds on production cost, growth performance and expression of quantitative genes in growing pigs , 2022, Journal of the Indonesian Tropical Animal Agriculture.

[32]  M. Guinan,et al.  Mechanisms of Defect Production and Atomic Mixing in High Energy Displacement Cascades: A Molecular Dynamics Study , 1991 .

[33]  R. Averback.  Atomic displacement processes in irradiated metals , 1994 .

[34]  T. D. Rubia,et al.  Molecular dynamics computer simulations of displacement cascades in metals , 1994 .

[35]  J. Peisl,et al.  Correlation of interstitials within defect cascades in Al(Zn) and Cu observed by diffuse X-Ray scattering , 1989 .

[36]  T. D. Rubia,et al.  Molecular dynamics studies of defect production and clustering in energetic displacement cascades in copper , 1992 .

[37]  Steven J. Zinkle,et al.  Analysis of displacement damage and defect production under cascade damage conditions , 1993 .

[38]  A. Serra,et al.  Thermally activated glide of small dislocation loops in metals , 1999 .

[39]  M. Jenkins.  Characterisation of radiation-damage microstructures by TEM , 1994 .

[40]  D. Bacon.  Point defects and clusters in the hcp metals : their role in the dose transition , 1993 .

[41]  T. D. Rubia,et al.  Radiation effects in FCC metals and intermetallic compounds: A molecular dynamics computer simulation study , 1992 .

[42]  J. Kinney,et al.  Molecular dynamic calculations of energetic displacement cascades , 1981 .

[43]  D. Bacon,et al.  A computer simulation study of displacement cascades in α-titanium , 1995 .