Theoretical study of site preference and lattice vibrations in Sm 2 Fe 17– x  Mn  x | Zendy

Qian Ping | Zendy; Chen NanXian | Zendy; Shen Jiang | Zendy

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Theoretical study of site preference and lattice vibrations in Sm 2 Fe 17– x Mn x

Author(s) -

Qian Ping,

Chen NanXian,

Shen Jiang

Publication year - 2005

Publication title -

physica status solidi (b)

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.51

H-Index - 109

eISSN - 1521-3951

pISSN - 0370-1972

DOI - 10.1002/pssb.200440018

Subject(s) - ternary operation , debye model , lattice (music) , phonon , materials science , condensed matter physics , vibration , crystallography , chemistry , thermodynamics , physics , computer science , quantum mechanics , acoustics , programming language

The ternary Sm 2 Fe 17– x Mn x systems in which Fe is replaced by Mn have been studied to ascertain the effect of substitution on their phase stability, site preference and lattice vibration. Calculation is based on a series of interatomic pair potentials related to the rare earth and transition metals, which are obtained by a strict lattice inversion method. Substitution of Mn for Fe make cohesive energy of Sm 2 Fe 17– x Mn x decreased markedly, indicating ternary element Mn can stabilize the Sm 2 Fe 17– x Mn x compound. And Mn atom preferentially substitutes for Fe in the 6 c site and randomly substitutes in the 18 h and 18 f site. Besides, the phonon density of states of Sm 2 Fe 15 Mn 2 , the according specific heat, vibrational entropy and Debye temperature are calculated first, and a qualitative analysis with pair potentials is also carried out. The method utilized in the present investigation offers a rather easy and direct way to study the structural and vibrational properties of Sm 2 Fe 17– x Mn x . (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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