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Acta Metall Sin  1990, Vol. 26 Issue (3): 10-17    DOI:
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COMPUTER SIMULATION OF GRAIN BOUNDARY STRUCTURES IN Ni_3 Al
LIN Dongliang;CHEN Da T. L. Lin Shanghai Jiaotong University professor;Department of Materials Science;Shanghai Jiaotong University;Shanghai 200030
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LIN Dongliang;CHEN Da T. L. Lin Shanghai Jiaotong University professor;Department of Materials Science;Shanghai Jiaotong University;Shanghai 200030. COMPUTER SIMULATION OF GRAIN BOUNDARY STRUCTURES IN Ni_3 Al. Acta Metall Sin, 1990, 26(3): 10-17.

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Abstract  The embedded atom type potentials and static relaxation method combin-ed with highest gradient computational technique have been used to simulate thegrain boundary atomic structures, grain boundary energies, grain boundary cohesiveenergies, the distribution of electron density and stress field in the grain boundaryregion, and other related problems of [100], [110] and [111] symmetric tilt grainboundaries in Ni_3Al with different grain boundary geometrical index and composi-tion.Their relations with the segragation of B, behaviours of the grain boundary,and especially the stoichiometrical effect of B induced ductility have also beenstudied and discussed.
Key words:  Ni_3Al      intermetallic compound      grain boundary structure      computer simulation     
Received:  18 March 1990     
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