Stability, electronic structures, and mechanical properties of Fe-Mn-Al system from first-principles calculations

doi:10.1088/1674-1056/26/3/037102

中国物理B ›› 2017, Vol. 26 ›› Issue (3): 37102-037102.doi: 10.1088/1674-1056/26/3/037102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Stability, electronic structures, and mechanical properties of Fe-Mn-Al system from first-principles calculations

Ya-Hui Liu(刘亚会), Xiao-Yu Chong(种晓宇), Ye-Hua Jiang(蒋业华), Jing Feng(冯晶)

Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China

收稿日期:2016-09-08 修回日期:2016-12-21 出版日期:2017-03-05 发布日期:2017-03-05
通讯作者: Ye-Hua Jiang E-mail:jiangyehua@kmust.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51261013).

Stability, electronic structures, and mechanical properties of Fe-Mn-Al system from first-principles calculations

Ya-Hui Liu(刘亚会), Xiao-Yu Chong(种晓宇), Ye-Hua Jiang(蒋业华), Jing Feng(冯晶)

Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China

Received:2016-09-08 Revised:2016-12-21 Online:2017-03-05 Published:2017-03-05
Contact: Ye-Hua Jiang E-mail:jiangyehua@kmust.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51261013).

摘要/Abstract

摘要： The stability, electronic structures, and mechanical properties of the Fe-Mn-Al system were determined by first-principles calculations. The formation enthalpy and cohesive energy of these Fe-Mn-Al alloys are negative and show that the alloys are thermodynamically stable. Fe₃Al, with the lowest formation enthalpy, is the most stable compound in the Fe-Mn-Al system. The partial density of states, total density of states, and electron density distribution maps of the Fe-Mn-Al alloys were analyzed. The bonding characteristics of these Fe-Mn-Al alloys are mainly combinations of covalent bonding and metallic bonds. The stress-strain method and Voigt-Reuss-Hill approximation were used to calculate the elastic constants and moduli, respectively. Fe_2.5Mn_0.5Al has the highest bulk modulus, 234.5 GPa. Fe_1.5Mn_1.5Al has the highest shear modulus and Young's modulus, with values of 98.8 GPa and 259.2 GPa, respectively. These Fe-Mn-Al alloys display disparate anisotropies due to the calculated different shape of the three-dimensional curved surface of the Young's modulus and anisotropic index. Moreover, the anisotropic sound velocities and Debye temperatures of these Fe-Mn-Al alloys were explored.

关键词: density functional theory, electronic structures, mechanical properties, anisotropy

Abstract: The stability, electronic structures, and mechanical properties of the Fe-Mn-Al system were determined by first-principles calculations. The formation enthalpy and cohesive energy of these Fe-Mn-Al alloys are negative and show that the alloys are thermodynamically stable. Fe₃Al, with the lowest formation enthalpy, is the most stable compound in the Fe-Mn-Al system. The partial density of states, total density of states, and electron density distribution maps of the Fe-Mn-Al alloys were analyzed. The bonding characteristics of these Fe-Mn-Al alloys are mainly combinations of covalent bonding and metallic bonds. The stress-strain method and Voigt-Reuss-Hill approximation were used to calculate the elastic constants and moduli, respectively. Fe_2.5Mn_0.5Al has the highest bulk modulus, 234.5 GPa. Fe_1.5Mn_1.5Al has the highest shear modulus and Young's modulus, with values of 98.8 GPa and 259.2 GPa, respectively. These Fe-Mn-Al alloys display disparate anisotropies due to the calculated different shape of the three-dimensional curved surface of the Young's modulus and anisotropic index. Moreover, the anisotropic sound velocities and Debye temperatures of these Fe-Mn-Al alloys were explored.

Key words: density functional theory, electronic structures, mechanical properties, anisotropy

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.23.-k (Electronic structure of disordered solids) 62.20.-x (Mechanical properties of solids) 75.30.Gw (Magnetic anisotropy)

刘亚会, 种晓宇, 蒋业华, 冯晶. Stability, electronic structures, and mechanical properties of Fe-Mn-Al system from first-principles calculations[J]. 中国物理B, 2017, 26(3): 37102-037102.

Ya-Hui Liu(刘亚会), Xiao-Yu Chong(种晓宇), Ye-Hua Jiang(蒋业华), Jing Feng(冯晶). Stability, electronic structures, and mechanical properties of Fe-Mn-Al system from first-principles calculations[J]. Chin. Phys. B, 2017, 26(3): 37102-037102.

参考文献 46

[1]	Frommeyer G, Drewes E J and Engl B 2000 Rev. Metall. 97 1245
[2]	Imandoust A, Zarei-Hanzaki A, Sabet M and Abedi H R 2012 Mater. Des. 40 556
[3]	Kim H, Suh D W and Kim N J 2013 Sci. Technol. Adv. Mater. 140 14205
[4]	Denholm W T, Esdaile J D, Siviour N G, and Wilson B W 1984 Metall. Trans. 15 1311
[5]	Ha M C, Koo J M, Lee J K, Hwang S W and Park K T 2013 Mater. Sic. Eng. A 586 276
[6]	Yang F Q, Song R B, Li Y P, Sun T and Wang K K 2015 Mater. Des. 76 32
[7]	Zhang H L, Lu S, Zhou M, Punkkinen M P J, Johansson B and Vitos L 2015 J. Appl. Phys. 118 103904
[8]	Lindahl B B, Burton B P and Sellby M 2015 Comput. Coupl. Phase. Diagra. Thermoch. 51 211
[9]	Umino R, Liu X J, Sutou Y, Wang C P, Ohnuma I, Kainuma R and Ishida K 2006 J. Phase Equilib. Diffus. 27 54
[10]	Yan S S, Liu L, Wang F R, Xiao Y, Chai S S and Li Y Y 1985 Solid State Commun. 54 831
[11]	Rico M M, Medina G, Perez Alcazar G A, Munoz J S, SurinachS and Baro M D 2002 Phys. Status Solidi 189 811
[12]	Segall M D, LindanPhilip J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[13]	Hou Q Y, Li J J, Ying C, Zhao C W, Zhao E J and Zhang Y 2013 Chin. Phys. B 22 077103
[14]	Wang Q, Liang J F, Zhang R H, Li Q and Dai J F 2013 Chin. Phys. B 22 057801
[15]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[16]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[17]	Liu Y Z, Jiang Y H, Xing J D, Zhou R and Feng J 2015 J. Alloys Compd. 648 874
[18]	Bozzolo G H, Noebe R D and Amador C 2002 Intermetallics 10 149
[19]	Pan J L, Ni J and Yang B C 2011 Comput. Mater. Sci. 50 2433
[20]	Zhang C H, Huang S, Shen J and Chen N X 2014 Intermetallics 52 86
[21]	Azar S M, Hamad B A and Khalifeh J M 2012 J. Magn. Magn. Mater. 324 1776
[22]	Luo H Z, Zhang H W, Zhu Z Y, Ma L, Xu S F, Wu G H, Zhu X X, Jiang C B and Xu H B 2008 J. Appl. Phys. 103 083908
[23]	Fujii S, Okada M, Ishida S and Asano S 2008 J. Phys. Soc. Jpn. 77 074702
[24]	Siegel D J, Hector Jr L G and Adams J B 2003 Phys. Rev. B 67 092105
[25]	Tran F, Laskowski R, Blaha P and Schwarz K 2007 Phys. Rev. B 75 115131
[26]	Plogmann S, Schlatholter T, Braun J, Neumann M, Yarmoshenko Y M, Yablonskikh M V, Shreder E I, Kurmaev E Z, Wrona A and Slebarski A 1999 Phys. Rev. B 60 6428
[27]	Villars P and Calvert L D 1997 Pearson's Handbook Desk Edition: Crystallographic Data for Intermetallic Phases (Materials Park: ASM International, USA)
[28]	HultgrenR, Desai P, Hawkins D, GleiserN and Kelly K 1973 Selected Values of Thermodynamic Properties of Binary Alloys (Materials Park: ASM International, Ohio, USA)
[29]	Wang J, Li C M, Ao J, Li F and Chen Z Q 2013 Acta Phys. Sin. 62 087102 (in Chinese)
[30]	Zhang C M, Jiang Y, Yin D F, Tao H J, Sun S P and Yao J G 2016 Acta Phys. Sin. 65 076101 (in Chinese)
[31]	GaoX P, Jiang Y H, Liu Y Z, Zhou R and Feng J 2014 Chin. Phys. B 23 097704
[32]	NiuX L and Wang L J 2012 Comput. Mater. Sci. 53 128
[33]	Adebambo P O, Adetunji B I, Olowofela J A, Oguntuase J A and Adebayo G A 2016 Physica B 48 5103
[34]	Belkhouane M, Amari S, Yakoubi A, Tadjer A, Méçabih S, Murtaza G, OmranS B and Khenata R 2015 J. Magn. Magn. Mater. 377 211
[35]	Wu Q and Li S 2012 Comput. Mater. Sci. 53 436
[36]	Simmons G and Wang H 1971 Single Crystal Elastic Constants and Calculated Aggregated Properties (Cambridge: MIT Press)
[37]	Chong X Y, Jiang Y H, Zhou R and Feng J 2014 RSC Adv. 4 44959
[38]	Fan T, Zeng Q F and Yu S Y 2016 Acta Phys. Sin. 65 118102 (in Chinese)
[39]	Feng J, Xiao B, Zhou R, Pan W and Clarke DR 2012 Acta Mater. 60 3380
[40]	Chong X Y, Jiang Y H, Zhou R, Zhu H and Feng J 2015 Comput. Mater. Sic. 108 205
[41]	Chong X Y, Jiang Y H, Zhou R, Zhu H and Feng J 2015 Comput. Mater. Sic. 108 205
[42]	Bruger K 1965 J. Appl. Phys. 36 768
[43]	Feng J, Xiao B, Wan C L, Qu Z X, Huang Z C, Chen J C, Zhou R and Pan W 2011 Acta Mater. 59 1742
[44]	Zhang X D and Jiang W 2016 Chin. Phys. B 25 026301
[45]	Wang J M and Sun J F 2010 Phys. Status Solidi B 247 921
[46]	Lu Q, Zhang H Y, Cheng Y, Chen X R and Ji G F 2016 Chin. Phys. B 25 026401

Stability, electronic structures, and mechanical properties of Fe-Mn-Al system from first-principles calculations

Stability, electronic structures, and mechanical properties of Fe-Mn-Al system from first-principles calculations

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 46

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Ke Xu(徐克), Yanwen Lin(林演文), Qiao Shi(石桥), Yuequn Fu(付越群), Yi Yang(杨毅),Zhisen Zhang(张志森), and Jianyang Wu(吴建洋). Mechanical enhancement and weakening in Mo₆S₆ nanowire by twisting[J]. 中国物理B, 2023, 32(4): 46204-046204.
[2]	Jingyuan Zhong(钟景元), Jincheng Zhuang(庄金呈), and Yi Du(杜轶). Recent progress on the planar Hall effect in quantum materials[J]. 中国物理B, 2023, 32(4): 47203-047203.
[3]	Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Predicting novel atomic structure of the lowest-energy Fe_nP_13-n(n=0-13) clusters: A new parameter for characterizing chemical stability[J]. 中国物理B, 2023, 32(4): 47102-047102.
[4]	Delong Fang(方德龙). Vortex bound states influenced by the Fermi surface anisotropy[J]. 中国物理B, 2023, 32(3): 37403-037403.
[5]	Dan Liu(刘聃), Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅). Ferroelectricity induced by the absorption of water molecules on double helix SnIP[J]. 中国物理B, 2023, 32(3): 37701-037701.
[6]	Zhi-Ping Wang(王志萍), Xue-Fen Xu(许雪芬), Feng-Shou Zhang(张丰收), and Xu Wang(王旭). A theoretical study of fragmentation dynamics of water dimer by proton impact[J]. 中国物理B, 2023, 32(3): 33401-033401.
[7]	Nan Gao(高楠), Guodong Zhu(朱国栋), Yingzhou Huang(黄映洲), and Yurui Fang(方蔚瑞). Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation[J]. 中国物理B, 2023, 32(3): 37102-037102.
[8]	Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋). Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes[J]. 中国物理B, 2023, 32(2): 28201-028201.
[9]	Zhi Li(李智), Kun Zhang(张昆), Ao Du(杜奥), Hongchao Zhang(张洪超), Weibin Chen(陈伟斌), Ning Xu(徐宁), Runrun Hao(郝润润), Shishen Yan(颜世申), Weisheng Zhao(赵巍胜), and Qunwen Leng(冷群文). High repetition granular Co/Pt multilayers with improved perpendicular remanent magnetization for high-density magnetic recording[J]. 中国物理B, 2023, 32(2): 26803-026803.
[10]	Yunpeng Jia(贾云鹏), Zhengguo Liang(梁正国), Haolin Pan(潘昊霖), Qing Wang(王庆), Qiming Lv(吕崎鸣), Yifei Yan(严轶非), Feng Jin(金锋), Dazhi Hou(侯达之), Lingfei Wang(王凌飞), and Wenbin Wu(吴文彬). Bismuth doping enhanced tunability of strain-controlled magnetic anisotropy in epitaxial Y₃Fe₅O₁₂(111) films[J]. 中国物理B, 2023, 32(2): 27501-027501.
[11]	Chunjie Yan(晏春杰), Lina Chen(陈丽娜), Kaiyuan Zhou(周恺元), Liupeng Yang(杨留鹏), Qingwei Fu(付清为), Wenqiang Wang(王文强), Wen-Cheng Yue(岳文诚), Like Liang(梁力克), Zui Tao(陶醉), Jun Du(杜军),Yong-Lei Wang(王永磊), and Ronghua Liu(刘荣华). Thickness-dependent magnetic properties in Pt/[Co/Ni]_n multilayers with perpendicular magnetic anisotropy[J]. 中国物理B, 2023, 32(1): 17503-017503.
[12]	Shu-Shan Zhou(周书山), Yu-Jun Yang(杨玉军), Yang Yang(杨扬), Ming-Yue Suo(索明月), Dong-Yuan Li(李东垣), Yue Qiao(乔月), Hai-Ying Yuan(袁海颖), Wen-Di Lan(蓝文迪), and Mu-Hong Hu(胡木宏). High-order harmonic generation of the cyclo[18]carbon molecule irradiated by circularly polarized laser pulse[J]. 中国物理B, 2023, 32(1): 13201-013201.
[13]	Tzu-Chia Chen, Mahyuddin KM Nasution, Abdullah Hasan Jabbar, Sarah Jawad Shoja, Waluyo Adi Siswanto, Sigiet Haryo Pranoto, Dmitry Bokov, Rustem Magizov, Yasser Fakri Mustafa, A. Surendar, Rustem Zalilov, Alexandr Sviderskiy, Alla Vorobeva, Dmitry Vorobyev, and Ahmed Alkhayyat. Effect of spatial heterogeneity on level of rejuvenation in Ni₈₀P₂₀ metallic glass[J]. 中国物理B, 2022, 31(9): 96401-096401.
[14]	Ruijie Wang(王瑞洁), Qilong Cui(崔其龙), Wen Zhu(朱文), Yijie Niu(牛艺杰), Zhanfeng Liu(刘站锋), Lei Zhang(张雷), Xiaojun Wu(武晓君), Shuangming Chen(陈双明), and Li Song(宋礼). In-plane optical anisotropy of two-dimensional VOCl single crystal with weak interlayer interaction[J]. 中国物理B, 2022, 31(9): 96802-096802.
[15]	Jia-Ming Zhao(赵佳铭) and Zhi-He Wang(王智河). Anisotropic superconducting properties of FeSe_0.5Te_0.5 single crystals[J]. 中国物理B, 2022, 31(9): 97402-097402.