TY - JOUR
T1 - Threshold Displacement and Interstitial-Atom Formation Energies in Ni3Al
AU - Caro, A.
AU - Victoria, M.
AU - Averback, R. S.
N1 - The authors are grateful to Dr. M. S. Daw, Dr. S. M. Foiles, and Dr. J. Adams for making the DYNAMO code and Ni-Al data files available to us and for helping to bring them on-line in Switzerland. One of us (RSA) is grateful to his co-authors and the Pirex group for their kind hospitality and stimulating discussions during his stay at the Paul Scherrer Institute. The work was supported, in part, by the United States Department of Energy, Basic Energy Sciences under contract DE-AC02-76ER01198 and the Swiss National Research Foundation.
PY - 1990/7
Y1 - 1990/7
N2 - Threshold displacement energies for atomic displacements along 〈110〉, 〈100〉, and〈111〉 directions, and formation enthalpies of several symmetric interstitial atom configurations were calculated for Ni3Al by computer simulation using 'embedded atom method' potentials. The Ni-Ni (100) dumbbell in the plane containing only Ni atoms has the lowest interstitial-atom enthalpy although the enthalpies of other configurations are similar. Interstitial configurations involving Al atoms all have much higher enthalpies. The anisotropy of the threshold energies in Ni3Al is similar to pure metals and no significant difference in threshold energy was observed for 〈110〉 replacement chains in rows containing all Ni atoms or alternating Ni-Al atoms. Various metastable interstitial atom configurations were observed, including crowd-ions. In addition, the spontaneous recombination volume for some configurations can be much smaller than in pure metals. The consequences of these results for radiation induced segregation and amorphization are discussed.
AB - Threshold displacement energies for atomic displacements along 〈110〉, 〈100〉, and〈111〉 directions, and formation enthalpies of several symmetric interstitial atom configurations were calculated for Ni3Al by computer simulation using 'embedded atom method' potentials. The Ni-Ni (100) dumbbell in the plane containing only Ni atoms has the lowest interstitial-atom enthalpy although the enthalpies of other configurations are similar. Interstitial configurations involving Al atoms all have much higher enthalpies. The anisotropy of the threshold energies in Ni3Al is similar to pure metals and no significant difference in threshold energy was observed for 〈110〉 replacement chains in rows containing all Ni atoms or alternating Ni-Al atoms. Various metastable interstitial atom configurations were observed, including crowd-ions. In addition, the spontaneous recombination volume for some configurations can be much smaller than in pure metals. The consequences of these results for radiation induced segregation and amorphization are discussed.
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U2 - 10.1557/JMR.1990.1409
DO - 10.1557/JMR.1990.1409
M3 - Article
AN - SCOPUS:0025465224
SN - 0884-2914
VL - 5
SP - 1409
EP - 1413
JO - Journal of Materials Research
JF - Journal of Materials Research
IS - 7
ER -