Site preferences and lattice vibrations of Nd6Fe13-xTxSi(T = Co, Ni)

doi:10.1088/1674-1056/24/10/103402

中国物理B ›› 2015, Vol. 24 ›› Issue (10): 103402-103402.doi: 10.1088/1674-1056/24/10/103402

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Site preferences and lattice vibrations of Nd₆Fe_13-xT_xSi(T = Co, Ni)

黄天顺^a, 成海霞^b, 王晓旭^{b c}, 张振峰^d, 安志伟^b, 张国华^b

a Electric Engineering Department, Henan Vocatioanl & Technical College, Zhengzhou 450046, China;
b Department of Physics, Beijing University of Science and Technology, Beijing 100083, China;
c Department of Materials Engineering, National Ping Tung University of Technology and Science, Ping-Tung 91201, Taiwan, China;
d The 20 Middle School of Beijing, Beijing 100085, China

收稿日期:2015-03-12 修回日期:2015-07-16 出版日期:2015-10-05 发布日期:2015-10-05
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11272048 and 50971024) and the National Key Basic Research Program of China (Grant No. 2011CB606401).

Site preferences and lattice vibrations of Nd₆Fe_13-xT_xSi(T = Co, Ni)

Huang Tian-Shun (黄天顺)^a, Cheng Hai-Xia (成海霞)^b, Wang Xiao-Xu (王晓旭)^{b c}, Zhang Zhen-Feng (张振峰)^d, An Zhi-Wei (安志伟)^b, Zhang Guo-Hua (张国华)^b

a Electric Engineering Department, Henan Vocatioanl & Technical College, Zhengzhou 450046, China;
b Department of Physics, Beijing University of Science and Technology, Beijing 100083, China;
c Department of Materials Engineering, National Ping Tung University of Technology and Science, Ping-Tung 91201, Taiwan, China;
d The 20 Middle School of Beijing, Beijing 100085, China

Received:2015-03-12 Revised:2015-07-16 Online:2015-10-05 Published:2015-10-05
Contact: Huang Tian-Shun E-mail:tshuang09@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11272048 and 50971024) and the National Key Basic Research Program of China (Grant No. 2011CB606401).

摘要/Abstract

摘要： The site preferences of the rare earth intermetallics Nd₆Fe_13-xT_xSi (T= Co, Ni) are investigated by using interatomic pair potentials which are converted from a lattice-inversion method. Calculation shows that the order of the site preference of Co is 4d, 16k, 16l₁, and 16l₂ and that of Ni is 16l₂, 16l₁, 16k, and 4d in Nd₆Fe_13-xT_xSi. Calculated lattice and positional parameters are found to agree with those reported in the literature. Furthermore, the phonon density of states for Nd₆Fe_13-xT_xSi is also evaluated, and a qualitative analysis featuring the coordination and the relevant potentials is carried out.

关键词: interatomic potentials, site preference, lattice dynamics

Abstract: The site preferences of the rare earth intermetallics Nd₆Fe_13-xT_xSi (T= Co, Ni) are investigated by using interatomic pair potentials which are converted from a lattice-inversion method. Calculation shows that the order of the site preference of Co is 4d, 16k, 16l₁, and 16l₂ and that of Ni is 16l₂, 16l₁, 16k, and 4d in Nd₆Fe_13-xT_xSi. Calculated lattice and positional parameters are found to agree with those reported in the literature. Furthermore, the phonon density of states for Nd₆Fe_13-xT_xSi is also evaluated, and a qualitative analysis featuring the coordination and the relevant potentials is carried out.

Key words: interatomic potentials, site preference, lattice dynamics

中图分类号: (Interatomic potentials and forces)

34.20.Cf

61.66.Bi (Elemental solids) 61.66.Dk (Alloys )

黄天顺, 成海霞, 王晓旭, 张振峰, 安志伟, 张国华. Site preferences and lattice vibrations of Nd₆Fe_13-xT_xSi(T = Co, Ni)[J]. 中国物理B, 2015, 24(10): 103402-103402.

Huang Tian-Shun (黄天顺), Cheng Hai-Xia (成海霞), Wang Xiao-Xu (王晓旭), Zhang Zhen-Feng (张振峰), An Zhi-Wei (安志伟), Zhang Guo-Hua (张国华). Site preferences and lattice vibrations of Nd₆Fe_13-xT_xSi(T = Co, Ni)[J]. Chin. Phys. B, 2015, 24(10): 103402-103402.

参考文献 17

[1]	Long G J, Marasinghe G K, Mishra S, Pringle O A, Grandjean F, Yelon W B, Pourarian F and Isnard O 1993 Solid State Commun. 88 761
[2]	Artigas M, Fruchart D, Isnard O, Miraglia S and Soubeyroux J L 1999 J. Alloys Compd. 291 282
[3]	Isnard O and Buschow K H J 1997 J. Alloys Compd. 267 50
[4]	Buschow K H J 1988 J. Appl. Phys. 63 3130
[5]	Solzi M, Pareti L, Moze O and David W I F 1988 J. Appl. Phys. 64 5084
[6]	Allemand J, Letant A, Moreau J M, Noziéres J P and Perrier de la Bâthie R 1990 J. Less-Common Metal 166 73
[7]	Sichevich O M, Lapunova R V, Soboley A N, Grin Yu N and Yarmulek Ya P 1985 Sov. Phys. Crystallogr. 30 627
[8]	Schrey P and Velicescu M 1991 J. Magn. Magn. Mater. 101 417
[9]	Iranmanesh P, Tajabor N, Rezaee Roknabadi N, Pourarian F and Brück E 2011 Intermetallics 19 682
[10]	Iranmanesh P, Tajabor N and Pourarian F 2013 Intermetallics 42 180
[11]	Chen N X and Ren G B 1992 Phys. Rev. B 45 8177
[12]	Chen N X, Chen Z D and Wei Y C 1997 Phys. Rev. E 55 R5
[13]	Cheng H X, Wang X X, Hu Y W, Zhang G H, Shen J, Qian P, Chen N X 2015 J. Solid State Chem. 224 7
[14]	Wang X X, Qian P, Zhang Z F, Liu Y, Shen J and Chen N X 2013 Intermetallics 42 112e119
[15]	Li J C, Qian P, Zhang Z F, Yuan X J, Wang Y W, Shen J and Chen N X 2013 J. Solid State Chem. 201 250
[16]	Qian P, Hu Q Y, Shen J, Feng Y, Pan H Y and Hu P 2010 Model. Simul. Mater. Sci. Eng. 18 045002
[17]	Isnard O, Long G J, Hautot D, Buschow K H J and Grandjean F 2002 J. Phys.: Condens. Matter 14 12391

Site preferences and lattice vibrations of Nd₆Fe_13-xT_xSi(T = Co, Ni)

Site preferences and lattice vibrations of Nd₆Fe_13-xT_xSi(T = Co, Ni)

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 17

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Guijiang Li(李贵江), Enke Liu(刘恩克), Guodong Liu(刘国栋), Wenhong Wang(王文洪), and Guangheng Wu(吴光恒). Density functional theory investigation on lattice dynamics, elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ (Z= Al, Ga)[J]. 中国物理B, 2021, 30(8): 83103-083103.
[2]	Mingyue Zhang(张明月), Chunyan Wang(王春艳), Yinuo Zhang(张一诺), Qilong Gao(高其龙), and Yu Jia(贾瑜). Negative thermal expansion in NbF₃ and NbOF₂: A comparative theoretical study[J]. 中国物理B, 2021, 30(5): 56501-056501.
[3]	王艺朦, 田尚杰, 李承贺, 金峰, 籍建葶, 雷和畅, 张清明. Raman scattering study of two-dimensional magnetic van der Waals compound VI₃[J]. 中国物理B, 2020, 29(5): 56301-056301.
[4]	李伟节, 王崇愚. Doping effects on the stacking fault energies of the γ' phase in Ni-based superalloys[J]. 中国物理B, 2020, 29(2): 26401-026401.
[5]	王艺朦, 张建丰, 李承贺, 马肖莉, 籍建葶, 金峰, 雷和畅, 刘凯, 张玮璐, 张清明. Raman scattering study of magnetic layered MPS₃ crystals (M=Mn, Fe, Ni)[J]. 中国物理B, 2019, 28(5): 56301-056301.
[6]	王瑄, 李玉同. Ultrafast electron diffraction[J]. 中国物理B, 2018, 27(7): 76102-076102.
[7]	B. Srividya, L. Kavitha, R. Ravichandran, D. Gopi. Oscillating multidromion excitations in higher-dimensional nonlinear lattice with intersite and external on-site potentials using symbolic computation[J]. 中国物理B, 2014, 23(1): 10307-010307.
[8]	周大伟, 濮春英, 宋海珍, 李根全, 宋金璠, 卢成, 包刚. Superconducting properties of barium in three phases under high pressure from first principles[J]. 中国物理B, 2013, 22(8): 87403-087403.
[9]	路朋献, 屈凌波, 程巧换. A comparison study on the electronic structures, lattice dynamics and thermoelectric properties of bulk silicon and silicon nanotubes[J]. 中国物理B, 2013, 22(11): 117101-117101.
[10]	钱萍, 刘九丽, 胡耀文, 白丽君, 申江. Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd₂Co_{7 - x}Fe_x[J]. 中国物理B, 2011, 20(7): 76104-076104.
[11]	刘波, 顾牡, 刘小林, 黄世明, 倪晨, 李泽仁, 王荣波. First-principles study of lattice dynamics and thermodynamics ofosmium under pressure[J]. 中国物理B, 2010, 19(2): 26301-026301.
[12]	钱萍, 刘九丽, 申江, 白丽君, 冉琼, 王云良. Site preference and thermodynamic properties of R₃Ni_13-xCo_xB₂ (R=Y, Nd and Sm)[J]. 中国物理B, 2010, 19(12): 126001-126001.
[13]	杨岳海, 董顺乐, 王琳. Lattice dynamics study of low energy guest--host coupling in clathrate hydrate[J]. 中国物理B, 2008, 17(1): 270-273.
[14]	张晓军, 张建民, 徐可为. Calculation of phonon spectrum for noble metals by modified analytic embedded atom method (MAEAM)[J]. 中国物理B, 2006, 15(9): 2108-2113.
[15]	李泌, 李一山. A general M?bius inversion transform formula for hcp lattices and its application[J]. 中国物理B, 2002, 11(4): 332-338.