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Atomistic simulation of the lattice constants and lattice vibrations in RT/sub 4/Al/sub 8/ (R=Nd, Sm; T=Cr, Mn, Cu, Fe)
Yan-mei Kang ; Nan-xian Chen ; Jiang Shen
2010-05-06 ; 2010-05-06
关键词Theoretical or Mathematical/ chromium alloys copper alloys iron alloys lattice constants manganese alloys neodymium alloys samarium alloys vibrational modes/ atomistic simulation lattice constants lattice vibrations rare earth intermetallic compounds ThMn/sub 12/-type structure interatomic potentials lattice inversion method total phonon densities of states partial phonon densities of states inverted potentials vibrational modes NdCr/sub 4/Al/sub 8/ NdCu/sub 4/Al/sub 8/ NdMn/sub 4/Al/sub 8/ NdFe/sub 4/Al/sub 8/ SmCr/sub 4/Al/sub 8/ SmCu/sub 4/Al/sub 8/ SmMn/sub 4/Al/sub 8/ SmFe/sub 4/Al/sub 8// A6155H Crystal structure of specific alloys A6320 Phonons and vibrations in crystal lattices/ NdCr4Al8/ss Al8/ss Cr4/ss Al/ss Cr/ss Nd/ss NdCu4Al8/ss Al8/ss Cu4/ss Al/ss Cu/ss Nd/ss NdMn4Al8/ss Al8/ss Mn4/ss Al/ss Mn/ss Nd/ss NdFe4Al8/ss Al8/ss Fe4/ss Al/ss Fe/ss Nd/ss SmCr4Al8/ss Al8/ss Cr4/ss Al/ss Cr/ss Sm/ss SmCu4Al8/ss Al8/ss Cu4/ss Al/ss Cu/ss Sm/ss SmMn4Al8/ss Al8/ss Mn4/ss Al/ss Mn/ss Sm/ss SmFe4Al8/ss Al8/ss Fe4/ss Al/ss Fe/ss Sm/ss
中文摘要The lattice constants of the rare earth intermetallic compounds RT /sub 4/Al/sub 8/ (R=Nd, Sm; T=Cr, Mn, Cu, Fe) with ThMn/sub 12 /-type structure were evaluated. This calculation was based on the interatomic potentials related to the rare earth and transition metals, which were obtained by a lattice inversion method. The results are in agreement with experiments. The total and partial phonon densities of states for these materials are also presented. The analysis for the inverted potentials explains qualitatively the contributions of different atoms to the vibrational modes.
语种英语 ; 英语
出版者Elsevier ; Switzerland
内容类型期刊论文
源URL[http://hdl.handle.net/123456789/15605]  
专题清华大学
推荐引用方式
GB/T 7714
Yan-mei Kang,Nan-xian Chen,Jiang Shen. Atomistic simulation of the lattice constants and lattice vibrations in RT/sub 4/Al/sub 8/ (R=Nd, Sm; T=Cr, Mn, Cu, Fe)[J],2010, 2010.
APA Yan-mei Kang,Nan-xian Chen,&Jiang Shen.(2010).Atomistic simulation of the lattice constants and lattice vibrations in RT/sub 4/Al/sub 8/ (R=Nd, Sm; T=Cr, Mn, Cu, Fe)..
MLA Yan-mei Kang,et al."Atomistic simulation of the lattice constants and lattice vibrations in RT/sub 4/Al/sub 8/ (R=Nd, Sm; T=Cr, Mn, Cu, Fe)".(2010).
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