Structural stability and structural imitation of (M = Mn,Mo, Nb,Ti, V,Al, Cr,Ni and Si) |
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Authors: | H Chang NX Chen JK Liang GH Rao |
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Institution: | (1) Institute of Physics and Center for Condensed Matter Physics, Chinese Academy of Sciences, Beijing 100080, PR China, CN;(2) Department of Physics, Tsinghua University, Beijing, 100084, PR China, CN;(3) Institute of Applied Physics, Beijing University of Science and technology, Beijing, 100083, PR China, CN;(4) International Center for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, PR China, CN |
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Abstract: | The structural stability of La2Co17-xMx (M = Mn, Mo, Nb, Ti, V, Al, Cr, Ni and Si) based on the interatomic potential has been studied. The calculated site preference
of the third element M is found to be the 6c site, which is in agreement with the experiments. In the calculations, if the
crystal cohesive energy of La2Co16Mn is taken as the highest one in the crystallization of La2Co17-xMx, the lowest content x of the third element M (M = Mn, Mo, Nb, Ti and V) required to stabilize La2Co17-xMx, is near that found in the experiments. The differences of the cell parameters between the calculated and the experimental
values are less than 0.4%. The differences of the atomic parameters for Co (or M) between the calculated and the experimental
values are about or even smaller than 1%, and that of La is about 3%. Because the energies of La(Co1-xAlx)13 are lower than those of La2(Co1-xAlx)17, La2(Co1-xAlx)17 could not be formed in the experiments. In the calculations, with either a range of deformation of the structure or the reconstruction
of the initial structure La2Co17 from LaCo5, the same results including the cohesive energy curves and the crystallographic parameters can be retrieved after the action
of the interatomic potentials.
Received 1st November 2002 / Received in final form 17 February 2003 Published online 23 May 2003
RID="a"
ID="a"e-mail: hchang@aphy.iphy.ac.cn |
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Keywords: | PACS 64 30 +t Equations of state of specific substances – 75 50 Cc Other ferromagnetic metals and alloys – 64 60 -i General studies of phase transitions – 64 70 -p Specific phase transitions |
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