Mn掺杂Mo2FeB2的电子结构,磁性和弹性的第一性原理研究

计算物理 ›› 2016, Vol. 33 ›› Issue (6): 726-736.

Mn掺杂Mo₂FeB₂的电子结构,磁性和弹性的第一性原理研究

王斌^1,2, 刘颖¹, 叶金文¹

1. 四川大学材料科学与工程学院, 四川成都 610065;
2. 新乡学院物理与电子工程学院, 河南新乡 453003

收稿日期:2015-10-13 修回日期:2016-02-25 出版日期:2016-11-25 发布日期:2016-11-25
作者简介:WANG Bin (1983-), male, PhD, instructor, major in first-principles calculations of structure and property of materials, E-mail:2056275@163.com
基金资助:
Supported by Program for New Century Excellent Talents in University (NCET-13-0394), National Natural Science Foundation of China (51104103), Foundation of Henan Educational Committee (15A140032), Science and Technology Innovation Fund Projects of Xinxiang University (15ZP01), Xinxiang University Doctor Initial Research Program (1366020018)

Electronic, Magnetic and Elastic Properties of Mn-Doped Mo₂FeB₂: First-Principles Calculations

WANG Bin^1,2, LIU Ying¹, YE Jinwen¹

1. School of Materials Science and Engineering, Sichuan University, Chengdu 610065, China;
2. Physics and Electronic Engineering Department, Xinxiang University, Xinxiang 453003, China

Received:2015-10-13 Revised:2016-02-25 Online:2016-11-25 Published:2016-11-25
Supported by:
Supported by Program for New Century Excellent Talents in University (NCET-13-0394), National Natural Science Foundation of China (51104103), Foundation of Henan Educational Committee (15A140032), Science and Technology Innovation Fund Projects of Xinxiang University (15ZP01), Xinxiang University Doctor Initial Research Program (1366020018)

摘要/Abstract

摘要： 用第一性原理计算（Mo，Fe，Mn）₃B₂的结构稳定性、磁性、电子结构和弹性.过程中采用了密度泛函理论和超软赝势.研究表明反铁磁性具有最低的能量，为基态.计算所得的（Mo，Mn，Fe）B₂电子态密度和布局数与Mo₂FeB₂的类似.从电子态密度和重叠布局数发现，B-B和B-Mo为共价键，对剪切模量起促进作用.通过磁性分析，发现Fe和Mn原子起主要作用.然而，Mn的掺杂对硬质相Mo₂FeB₂的成键和弹性的影响微小.

关键词: 密度泛函理论, 电子结构, 磁性, 弹性

Abstract: Structure stability, magnetism, electronic structure and elastic properties of (Mo,Fe,Mn)₃B₂ are determined with first-principles calculations. Density functional theory and ultrasoft pseudopotentials are used. Antiferromagnetic case has the lowest energy, indicating that it is ground state. DOS and population of (Mo,Mn,Fe)B₂ are similar to those of Mo₂FeB₂. From density of states and overlap populations, it is found that B-B and B-Mo are covalent bonding and they give positive contribution to shear modulus. According to analysis of magnetism, Fe and Mn atoms play the key point. However, Mn doping has weak effect on bonding and elastic properties of hard phase Mo₂FeB₂.

Key words: density functional theory, electronic structures, magnetic, elastic

中图分类号:

O482

王斌, 刘颖, 叶金文. Mn掺杂Mo₂FeB₂的电子结构,磁性和弹性的第一性原理研究[J]. 计算物理, 2016, 33(6): 726-736.

WANG Bin, LIU Ying, YE Jinwen. Electronic, Magnetic and Elastic Properties of Mn-Doped Mo₂FeB₂: First-Principles Calculations[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 33(6): 726-736.

参考文献

[1] TAKAGI K, OHIRA S, IDE T, et al. New multiple-boride base hard alloy[J]. Met Powder Rep, 1987, 42(7/8):483-490.
[2] KOMAI M, ISOBE Y, OZAKI S, et al. Effect of Cr on the microstructure and mechanical properties of WCoB base hard alloys[J]. J Jpn Soc Powder Powder Metall, 1993, 40(1):38-43.
[3] WANG Y G, LI Z Q. Development of ternary-boride-based hard cladding material[J]. Mater Res Bull, 2002, 37:417-423.
[4] PANG X M, ZHENG Y, WANG S G, et al. Effect of Mn on valence-electron structure and properties of hard phase in Mo₂FeB₂-based cermets[J]. Int J Refract Met Hard Mater, 2009, 27:777-780.
[5] TAGAGI K, KOMAI M, IDE T, et al. Effect of Ni on the mechanical properties of Fe, Mo boride hard alloys[J].Int J Powder Metall, 1987, 23(3):157-161.
[6] TAKAGI K, KOMAI M, IDE T, et al. Effects of Mo and Cr contents on the properties and phase formation of iron molybdenum boride base hard alloys[J]. Int J Powder Metall, 1987, 19(5):30-33.
[7] YU H, ZHENG Y, LIU W, et al. Effect of Mn content on the microstructure and mechanical properties of Mo₂FeB₂ based cermets[J]. Int J Refract Met Hard Mater, 2010, 28:286-290.
[8] YU H, ZHENG Y, LIU W, et al. Effect of V content on the microstructure and mechanical properties of Mo₂FeB₂based cermets[J]. Mater Des, 2010, 31:2680-2683.
[9] YAN M K, JI G S, MA W L, et al. Effect of elements on the microstructure and properties of Mo₂FeB₂ based cermets[J]. Powder Metall Tech, 2014, 32(4):243.
[10] PANG X, ZHENG Y, WANG S, et al. Effect of Mn on valence-electron structure and properties of hard phase in Mo₂FeB₂-based cermets[J]. Int J Refract Met Hard Mater, 2009, 27:777-780.
[11] WANG J D, DAI J Q, NIU Z H, et al. First-principle study of BaTiO₃/SrTiO₃(1:1) superlattice[J]. Chinese J Comput Phys, 2015, 32(4):487-495.
[12] WANG G T, ZHANG L, ZHANG H P, et al. Electronic structure and magnetism of BaTi₂Bi₂O[J]. Chinese J Comput Phys, 2015, 32(1):107-114.
[13] LIU Z C, CUI X H, GU G R, et al. Electronic and lattice dynamic properties of ternary intermetallic SrAlSi under high pressure[J].Chinese J Comput Phys, 2014, 31(6):719-726.
[14] HOHENBERG P, KOHN W. Inhomogeneous electron gas[J]. Phys Rev B:Condens Matter, 1964, 136:864-871.
[15] KOHN W, SHAM L J. Self-consistent equations including exchange and correlation effects[J]. Phys Rev A:At Mol Opt Phys, 1965, 140:1133-1138.
[16] MILMAN V, WINKLER B, WHITE J A, et al. Electronic structure, properties, and phase stability of inorganic crystals:A pseudopotential plane-wave study[J]. Int J Quantum Chem, 2000, 77:895-910.
[17] MARLO M, MILMAN V. Density-functional study of bulk and surface properties of titanium nitride using different exchangecorrelation functionals[J]. Phys Rev B, 2000, 62:2899.
[18] WHITE J A, BIRD D M. Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total-energy calculations[J]. Phys Rev B, 1994, 50:4954-4957.
[19] MONKHORST H J, PACK J D. On special points for Brillouin zone integrations[J]. Phys Rev B, 1976, 13:5188.
[20] WANG B, LIU Y, YE J W, et al. Electronic, magnetic and elastic properties of Mo₂FeB₂:First-principles calculations[J]. Comput Mater Sci, 2013, 70:133-139.
[21] ZHOU C T, XING J D, XIAO B, et al. First principles study on the structural properties and electronic structure of X₂B (X=Cr, Mn, Fe, Co, Ni, Mo and W) compounds[J]. Comput Mater Sci, 2009, 44:1056-1064.
[22] HOSSAIN F M, DLUGOGORSKI B Z, KENNEDY E M, et al. Ab-initio electronic structure, optical, dielectric and bonding properties of lizardite-1T[J]. Comp Mater Sci, 2011, 50(5):1725-1730.
[23] LV Z Q, SUN S H, JIANG P, et al. First-principles study on the structural stability, electronic and magnetic properties of Fe₂C[J]. Comp Mater Sci, 2008, 42(4):692-697.
[24] NIU X, WANG L. Effect of transition-metal substitution on electronic and mechanical properties of Fe₃Al:First-principles calculations[J]. Comp Mater Sci, 2012, 53(1):128-132.
[25] AOUADI S M. Structural and mechanical properties of TaZrN films:Experimental and ab initio studies[J]. J Appl Phys, 2006, 99:053507.
[26] SANCHEZ-PORTAL D, ARTACHO E, SOLER J M. Projection of plane-wave calculations into atomic orbitals[J]. Solid State Commun, 1995, 95(10):685-690.
[27] MULLIKEN R S. Electronic population analysis on LCAO-MO molecular wave functions[J]. J Chem Phys, 1955, 23:1833-1840.
[28] WANG J,YIP S, PHILLPOT S R, et al. Mechanical instabilities of homogeneous crystals[J]. Phys Rev B, 1995, 52(17):12627.
[29] WALLACE D C. Thermodynamics of crystals[M]. New York:John Wiley & Sons, Inc, 1972:14-25.
[30] KARKI B B, ACKLAND G J, CRAIN J. Elastic instabilities in crystals from ab initio stress-strain relations[J]. J Phys:Condens Matter, 1997, 41:8579-8589.
[31] KARKI B B, STIXRUDE L, CLARK S J, et al. Structure and elasticity of MgO at high pressure[J]. J Crain Am Miner, 1997, 82:51.
[32] WENTZCOVITCH R M, ROSS N L, PRICE G D. Ab initio study of MgSiO₃ and CaSiO₃ perovskites at lower-mantle pressures[J]. Phys Earth Planet Inter, 1995, 90(1/2):101-112.
[33] VOIGE W. Lehrbush der Kristallphysik[M]. BG Taubner, Leipzig, 1928.
[34] REUSS A, ANGEW Z. Berechnung der fließgrenze von mischkristallen auf grund der plastizitätsbedingung für einkristalle[J]. Math Mech, 1929, 9:49-58.
[35] HILL R. The elastic behaviour of a crystalline aggregate[J]. Proc Phys Soc A, 1952, 65(5):349-354.
[36] KART S O, CAGIN T. Elastic properties of Ni₂MnGa from first-principles calculations[J]. J Alloys Compd, 2010, 508:177-183.
[37] BECKSTEIN O, KLEPEIS J E, HART G L W, et al. First-principles elastic constants and electronic structure of alpha-Pt₂Si and PtSi[J]. Phys Rev B, 2001, 63:134112.
[38] ZHANG X D, JIANG Z Y, HOU Y Q, et al. Elastic properties of NaXH₄ (X=B, Al)[J]. J Phys:Condens Matter, 2009, 21:275401.
[39] PUGH S F. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals[J]. Philos Mag, 1954, 45:823-843.
[40] RAVINDRAN P, FAST L, KORZHAVYI P A, et al. Density functional theory for calculation of elastic properties of orthorhombic crystals:Application to TiSi₂[J]. Appl Phys, 1998, 84:4891.
[41] OUANHRANI T, OTERO-DE-LA-ROZA A, HENATA K R, et al. Structural and thermodynamic properties of "SbAsGa₂"and "SbPGa₂" chalcopyrites[J]. Comp Mater Sci, 2010, 47:655-659.

Mn掺杂Mo₂FeB₂的电子结构,磁性和弹性的第一性原理研究

Electronic, Magnetic and Elastic Properties of Mn-Doped Mo₂FeB₂: First-Principles Calculations

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