| ATOMISTIC SIMULATION OF POINT DEFECTS IN NiAl ALLOY |
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| 作者姓名： | Liu Zhenyun Lin Dongliang Chen Da |
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| 作者单位： | Liu Zhenyun，Lin Dongliang，Chen Da Department of Materials Science，Shanghai Jiao Tong University，Shanghai 200030 |
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| 摘 要： | ＡＴＯＭＩＳＴＩＣＳＩＭＵＬＡＴＩＯＮＯＦＰＯＩＮＴＤＥＦＥＣＴＳＩＮＮｉＡｌＡＬＬＯＹ①ＬｉｕＺｈｅｎｙｕｎ，ＬｉｎＤｏｎｇｌｉａｎｇ，ＣｈｅｎＤａＤｅｐａｒｔｍｅｎｔｏｆＭａｔｅｒｉａｌｓＳｃｉｅｎｃｅ，ＳｈａｎｇｈａｉＪｉａｏＴｏｎｇＵｎｉｖｅ...
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ATOMISTIC SIMULATION OF POINT DEFECTS IN NiAl ALLOY |
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| Liu Zhenyun,Lin Dongliang,Chen Da.ATOMISTIC SIMULATION OF POINT DEFECTS IN NiAl ALLOY[J].Transactions of Nonferrous Metals Society of China,1997(2). |
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| Authors: | Liu Zhenyun Lin Dongliang Chen Da |
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| Affiliation: | Liu Zhenyun,Lin Dongliang,Chen Da Department of Materials Science,Shanghai Jiao Tong University,Shanghai 200030 |
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| Abstract: | Using Embedded Atom Method(EAM) potential and molecular static relaxation method, the formation energies of vacancies, antisites, di vacancies in NiAl alloy have been calculated and the relaxation of atoms around the point defects have been investigated. Results show that it is very difficult to form Ni antisite and to form vacancies with the same type of atoms in the nearest neighbor in NiAl intermetallics, the Al sublattices are always be occupied; and when the alloy is Ni rich, the Ni atom resides at Al sublattice and forms Al antisite, however if the alloy is Al rich, Ni vacancies are formed. The vacancy interaction distance is limited to a few interatomic distance. |
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| Keywords: | NiAl intermetallic point defects computer simulation |
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