Pt-M(M=Fe, Co, Ni)金属间化合物电子结构和弹性性质的

doi:10.11896/j.issn.1005-023X.2018.14.026

Abstract
Figure/Table
References
Related Citation (9)

Download:

Full Text ( PDF ) (5034KB)
Export: BibTeX | EndNote (RIS)

Abstract Phase structures, energies, electronic structures and elastic properties of the Pt-M(M=Fe, Co, Ni) intermetallic compounds were investigated by means of first-principles calculations from CASTEP program based on the density functional theory. Crystal structures of Pt-M(M=Fe, Co, Ni) intermetallic compounds were firstly optimized and then the band structure, total and partial density of states, bonding characteristics and elastic properties of these compounds were analyzed, the cohesive energies and formation enthalpies of these phases are also calculated. The calculated lattice parameters coincided well with the experimental and literature values. According to the calculation results, PtFe₃ has the minimum formation enthalpies and the maximum cohesive energies compared to other alloy phases, indicating that PtFe₃has the most stable structure and strongest bonding energy. The band structures and density of states of Pt-M(M=Fe, Co, Ni) intermetallic compounds were calculated to analyze the physical essence of their structural stability and electronic properties. It should be noted that the calculated bond length of Pt-Fe and Fe-Fe in PtFe₃-t is shorter than another phases, which illustrated the relatively high stability of PtFe₃-t. The charge density provides a measure of the bond strength, so that PtFe₃-t have stronger bond energy than another intermetallic compounds. The calculated elastic properties of Pt-M(M=Fe, Co, Ni) intermetallic compounds suggested the brittleness of PtFe₃ and the ductility of PtFe, Pt₃Fe, PtCo, Pt₃Co, PtNi and PtNi₃,among which Pt₃Co is the most ductile. The calculated elasticity modulus of PtFe₃ is the highest, so the atomic binding forces of PtFe₃ is relatively strong, and thereby significantly strengthening the PtFe₃-t.

Key words： first-principles Pt-M(M=Fe, Co, Ni) intermetallic compounds electronic structure elastic property

Published: 31 July 2018

CLC number:

TB34

	Service
	E-mail this article
	Add to my bookshelf
	Add to citation manager
	E-mail Alert
	RSS
	Articles by authors
	HU Jieqiong
	XIE Ming
	CHEN Yongtai
	CHEN Song
	ZHANG Jiming
	WANG Saibei

Cite this article:

HU Jieqiong,XIE Ming,CHEN Yongtai, et al. A First Principles Study of Electronic Structures and Elastic Properties of the Pt-M(M=Fe, Co, Ni) Intermetallic Compounds[J]. Materials Reports, 2018, 32(14): 2467-2474.

URL:

http://www.mater-rep.com/EN/10.11896/j.issn.1005-023X.2018.14.026 OR http://www.mater-rep.com/EN/Y2018/V32/I14/2467

1 Jia Chengchang. Application discovery of soft magnetic materials by sintered metal powder[J].Metal World,2014(3):13(in Chinese).
贾成厂.烧结金属软磁材料及应用大揭密[J].金属世界,2014(3):13.
2 Zhu Xiaolu, Tian Jing. Application of magnetic nanoparticle in stem cells[J].Orthopedic Journal of China,2012(11):65(in Chinese).
朱晓璐,田京.磁性纳米颗粒在干细胞的应用研究[J].中国矫形外科杂志,2012(11):65.
3 An Yukai, Duan Lingshen, Liu Tao, et al. Structural and magnetic properties of Pt in Co/Pt multilayers[J]. Applied Surface Science,2011,257(17):7427.
4 Newkirk J B, Geisler A N, Martin D L,et al. Ordering reaction in cobalt-platinum alloys[J]. Journal of Metals,1950,188:1249.
5 Bhattacharjee S, Yoo S J, Waghmare U V, et al.　NH₃ adsorption on PtM (Fe, Co, Ni) surfaces: Cooperating effects of charge transfer, magnetic ordering and lattice strain[J]. Chemical Physics Letters,2016,648:166.
6 Ferrando Riccardo. Magnetism in nanoalloys[J]. Frontiers of Nanoscience,2016,10:245.
7 Skomski R, Coey J. Giant energy product in nanostructured two-phase magnets[J]. Physical Review B Condensed Matter,1993,48(21):15812.
8 Xiao Q F, Bruck E, Zhang Z D, et al. Remanence enhancement in nanocrystalline CoPt bulk magnets[J]. Journal of Alloys and Compounds,2002,336(1-2):41.
9 Yang Z G, Xu X H, Wu H S. Structures and magnetic properties of CoPt and CoPt/Ag thin films[J]. Rare Metal Materials and Engineering,2005,34(11):1713(in Chinese).
杨治广,许小红,武海顺.CoPt和CoPt/Ag合金薄膜的结构和磁性能[J].稀有金属材料与工程,2005,34(11):1713.
10 Xu X H, Duan J F, Yang Z G, et al. The structure and magnetic properties of Co_1-xPt_x thin films[J]. Rare Metal Materials and Engineering,2005,34(9):1365(in Chinese).
许小红,段静芳,杨治广,等.Co_1-xPt_x薄膜的结构与磁学性能[J].稀有金属材料与工程,2005,34(9):1365.
11 Sternik M, Couet S, Lazewski J, et al. Dynamical properties of ordered Fe-Pt alloys[J]. Journal of Alloys and Compounds,2015,651:528.
12 Massalski T B, Murray J L, Bennett L H, et al. Binary alloy phase diagrams[M]. England: ASM International,1990:1752.
13 Wasserman E F. Chapter 3 Invar: Moment-volume instabilities in transition metals and alloys[J]. Handbook of Ferromagnetic Mate-rials,1990,5:237.
14 Mohri Tetsuo, Chen Ying. First-principles investigation of L10-di-sorder phase equilibria of Fe-Ni,-Pd, and -Pt binary alloy systems[J]. Journal of Alloys and Compounds,2004,383(1-2):23.
15 Shibli S, Beenakumari K. Electrodeposited nickel/platinum alloy as a biosensor for acetylcholine[J]. Electroanalysis,2006,18(5):465.
16 Ma Y, Balbuena P. Pt surface segregation in bimetallic Pt3M alloys: A density functional theory study[J]. Surface Science,2008,602(1):107.
17 Clarke L J,Štich I, Payne M C. Large-scale ab initio total energy calculations on parallel computers[J]. Computer Physics Communications,1992,72(1):14.
18 Perdew J P, Chevary J A, Vosko S H, et al. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation[J]. Physical Review B Condensed Matter,1992,46(11):6671.
19 Buschow K H J, Engen P G V, Jongebreur R. Magneto-optical properties of metallic ferromagnetic materials[J]. Journal of Magnetism and Magnetic Materials,1983,38(1):1.
20 Cabri L J, Feather C E. Platinum-iron alloys: A nomenclature based on a study of natural and synthetic alloys[J]. The Canadian Minera-logist,1975,13(2):117.
21 Nakata Y. The crystal structure and magnetic properties of Fe₃Pt martensite determined by first principle calculations[J]. Materials Transactions,2003,44(9):1706.
22 Leroux C, Cadeville M C, Pierron-Bohnes V, et al. Comparative investigation of structural and transport properties of L1₀NiPt and CoPt phases; the role of magnetism[J]. Journal of Physics F: Metal Physics,1988,18(9):2033.
23 Jen S U. Effect of atomic order on some physical properties of Co₂₅-Pt₇₅[J]. Journal of Alloys and Compounds,1996,234(2):231.
24 Kim D, Saal J, Zhou L, et al. Thermodynamic modeling of fcc order/disorder transformations in the Co-Pt system[J]. Calphad-Computer Coupling of Phase Diagrams and Thermochemistry,2011,35(3):323.
25 Stojkovic M, Kotedki V, Cekic B, et al. Structure and electronic properties of Mo₃Pt, MoPt₂, and MoPt₃: First-principles calculations[J]. Physics Abstract Service,2008,77(19):193111.
26 Azar S M, Mausa A A, khalifeh J M. Structural, electronic and magnetic properties of Ti_1+xFeSb Heusler alloys[J]. Intermetallics,2017,85:197.
27 Zheng Yibing, Wang Fen, Ai Taotao, et al. Structural, elastic and electronic properties of B2-type modified by ternary additions FeAl-based intermetallics: First-principles study[J]. Journal of Alloys and Compounds,2017,710:581.
28 Yu Weiyang, Wang Na, Xiao Xiaobing, et al. First-principles investigation of the binary AB₂ type Laves phase in Mg-Al-Ca alloy: Electronic structure and elastic properties[J]. Solid State Sciences,2009,11(8):1400.
29 Yang Xiaomin, Hou Hua, Zhao Yuhong, et al. First-principles investigation of the structural, electronic and elastic properties of Mg_xAl_4-xSr (x=0,0.5,1) phases[J]. Computational Materials Science,2014,84:374.
30 Liu Yong, Hua Wencheng, Li Dejiang, et al. First-principles investigation of structural and electronic properties of MgCu₂ laves phase under pressure[J]. Intermetallics,2012,31:257.
31 Hua Wencheng, Liu Yong, Li Dejiang, et al. Mechanical and thermodynamic properties of Al3Sc and Al3Li precipitates in Al-Li-Sc alloys from first-principles calculations[J]. Physica B: Condensed Matter,2013,427:85.
32 Fan Kaimin,Yang Li,Sun Qinqiang,et al. First principle study of elastic properties of ErAx(A=H,He) hexagonal phase[J]. Acta Physica Sinica,2013,62:116201.