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HomeDefect and Diffusion ForumDefect and Diffusion Forum Vol. 436First Principles Study on the Point Defects of...

First Principles Study on the Point Defects of Compound FeMnP_0.67Si_0.33

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Abstract:

This study is based on the density functional theory and employs the projected augmented wave method within the VASP program package. It investigates the variation of lattice constants in Fe₂P-type compound FeMnP_0.67Si_0.33 in the ferromagnetic (FM) and antiferromagnetic (AFM) states, with the presence of Mn and Fe vacancy defects and Mn and Fe anti-site defects. the defect formation enthalpy of compounds containing vacancy and substitution defects were calculated using the Wagner-Schottky point defect thermodynamic model. It also investigates the relationship between the equilibrium concentration of point defects and the Mn content in the compound, as well as the variation of defect equilibrium concentration with temperature T. The calculation results show that the presence of point defects in the compound affects the lattice constants. In the FM and AFM states, the formation enthalpies of Fe anti-site and Mn anti-site defects is lower than that of Fe vacancy and Mn vacancy defects. The concentration of point defects increases with increasing temperature. The calculated results provide valuable theoretical references for the experimental preparation, defect analysis, and mechanical properties improvement of the Fe₂P-type iron-manganese-based FeMnP_0.67Si_0.33 compound.

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Periodical:

Defect and Diffusion Forum (Volume 436)

Pages:

147-154

DOI:

https://doi.org/10.4028/p-K4zOru

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Online since:

September 2024

Authors:

Yong Jing Jiang, Xiao Xia Wu, Zhi Qiang Ou, Bai Narsu*

Keywords:

Defect Formation Enthalpy, Density Functional Theory, Lattice Constants, Point Defect

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© 2024 Trans Tech Publications Ltd. All Rights Reserved

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[1] Gschneidner K A Jr, Pecharsky V K, Tsokol A O, Recent developments in magnetocaloric materials, Rep. Prog. Phys, 68 (2005) 1479-1539.

DOI: 10.1088/0034-4885/68/6/r04

[2] Bruck E, Tegus O, Thanh D T C, Buschow K H J,Magnetocaloric refrigeration near room temperature (invited), J. Magn. Magn. Mater. 310(2007) 2793-2799.

DOI: 10.1016/j.jmmm.2006.10.1146

[3] Li G J, Li W, Stephan S, Li X Q, Delczeg-Czirjak E.K, Yaroslav O.K, Olle E, Börje J, Levente V, Kinetic arrest induced antiferromagnetic order in hexagonal FeMnP0.75Si0.25 alloy, Appl. Phys. Lett.105 (2014) 262405.

DOI: 10.1063/1.4905270

[4] Annaorazov M P, Nikitin S A, Tyurin A L, Asatryan K A, Dovletvo A K, Anomalously high entropy change in FeRh alloy, J. Appl. Phys.79 (1996) 1689.

DOI: 10.1063/1.360955

[5] Pecharsky V K, Gschneidner K A Jr, Giant Magnetocaloric Effect in Gd5(Si2Ge2),Phys. Rev. Lett.78(1997) 4494-4497.

DOI: 10.1016/s0304-8853(96)00759-7

[6] Fujita A, Fujieda S, Hasegawa Y, Fukamichi K, Itinerant-electron metamagnetic transition and large magnetocaloric effects in La(FexSi1-x)3 compounds and their hydrides, Phys. Rev. B 67 (2003) 104416.

DOI: 10.1063/1.1498148

[7] Hai X Y, Mayer C, Colin C V, Miraglia S,In-situ neutron investigation of hydrogen absorption kinetics in La(FexSi1-x)3 magnetocaloric alloys for room-temperature refrigeration application, J. Magn. Magn. Mater. 400 (2016) 344-348.

DOI: 10.1016/j.jmmm.2015.07.018

[8] Tegus O, Bruck E, Buschow K H J, de Boer F R, Transition-metal-based magnetic refrigerants for room-temperature applications, Nature. 415 (2002) 150-152.

DOI: 10.1038/415150a

[9] Nguyen H. Dung , Zhi Qiang Ou , Luana Caron , Lian Zhang , Dinh T. Cam Thanh , Gilles A. de Wijs, Rob A. de Groot, K. H. Jürgen Buschow and Ekkes Brück, Mixed Magnetism for Refrigeration and Energy Conversion, Advanced Energy Materials 1 (2011) 1215-1219.

DOI: 10.1002/aenm.201100252

[10] Kudryavtsev Y V, Uvarov N.V, Iermolenko V N, Glavatskyy I N, Dubowik J,Electronic structure, magnetic and optical properties of Heusler alloy, Acta Mater 60 (2012) 4780-4786.

DOI: 10.1016/j.actamat.2012.05.031

[11] Guillou F, Ollefs K, Wilhelm F, Rogalev A, Electronic and magnetic properties of phosphorus across the first-order ferromagnetic transition of (Mn,Fe)2(P,Si,B) giant magnetocaloric materials, Phys. Rev. B 92 (2015) 224427.

DOI: 10.1103/physrevb.92.224427

[12] F. Guillou, Sun-Liting, O. Haschuluu, Z.Q. Ou, E. Brück, O. Tegus, H. Yibole, Room temperature magnetic anisotropy in Fe2P-type transition metal based alloys, J. Alloys Compd. 800 (2019) 403-411.

DOI: 10.1016/j.jallcom.2019.05.327

[13] Z.Q.Ou, N.H. Dung, L.Zhang, L.Caron, E.Torun, N.H.van Dijk, O.Tegus,E.Bruck, Transition metal substitution in Fe2P-based MnFe0.95P0.50Si0.50 magnetocaloric compounds, Journal of Alloys and Compounds, J. Alloys Compd. 730 (2018)392-398.

DOI: 10.1016/j.jallcom.2017.09.315

[14] Yingjie L, B Huliyageqi, W Haschaolu, ZhiqiangSong, O Tegus, IkuoNakai, EXAFS study of Mn1.28Fe0.67P0.46Si0.54 compound with first-order phase transition, J. Electron. Spectrosc. relat. phenom. 46212(2014) 104-109.

DOI: 10.1016/j.elspec.2013.12.006

[15] Shuang Ma, B.Wurentuya, Xiaoxia Wu,Yongjing Jiang, O.Tegus,Pengfei Guan, and B.Narsu , Ab initio mechanical and thermal properties of FeMnP1-xGax compounds as refrigerant for room-temperature magnetic refrigeration, RSC Adv. 7 (2017)27454-27463.

DOI: 10.1039/c7ra04274d

[16] B. Wurentuya，M.Shuang，B. Narsu，O.Tegus，Zhidong Zhang, Lattice Dynamics of FeMnP0.5Si0.5 Compound from First Principles Calculation, J. Mater. Sci. Technol. 35(1) (2019) 127-133.

DOI: 10.1016/j.jmst.2018.09.009

[17] Roy P, Torun E, de Groot R A, Effect of doping and elastic properties in (Mn,Fe)2(Si,P), Phys. Rev. B 93 (2016) 094110.

[18] Chao Jiang, B.P. Uberuaga, S.G. Srinivasan, Point defect thermodynamics and diffusion in Fe3C: A first-principles study, Acta Mater. 56 (2008) 3236-3244.

DOI: 10.1016/j.actamat.2008.03.012

[19] C. Jiang, D.J. Sordelet, B. Gleeson, Site preference of ternary alloying elements in Ni3Al: A first-principles study, Acta Mater. 54 (2006) 1147-1154.

DOI: 10.1016/j.actamat.2005.10.039

[20] Chao Jiang, First-principles study of site occupancy of dilute 3d, 4d and 5d transition metal solutes in L10-TiAl. Acta Mater. 56 (2008) 6224-6231.

DOI: 10.1016/j.actamat.2008.08.047

[21] Huijin TAO, Shan ZHOU, Yu LIU, Jian YIN, Hao XU. Point Defect Concentrations and Interactions in D019-Ti3Al from First-Principles Calculations[J]. Acta Metall Sin, 53 (6) (2017,): 751-759.