First principles on the effect of Cr content on the electronic structure and mechanical properties of Fe3Al alloy

Abstract

Abstract: Effect of Cr content on the electronic structure and mechanical properties of DO₃-Fe₃al alloy was investigated by using the first principle method based on density functional theory. The occupation of Cr in the supercell model was determined by calculating the formation heat and binding energy of the system before and after doping, and the micro mechanism of the effect of Cr on the mechanical properties of Fe₃Al alloy was revealed by calculating the elastic modulus, population, density of states and differential charge density. The results showed that Fe Ι bit is preferentially occupied when the Cr content is 3.125 at.%, while the content is 6.25 at.%), it tends to occupy Fe Ι and Al bit. The doping of Cr improves the stability of the system and the brittleness of the alloy, and the toughening effect increases with the increase of Cr content. Cr doping changes the distribution of electrons between atoms, with the increase of Cr content, the number of p-d hybrid electrons between Fe and Al decreases and the covalent bond decreases, at the same time, the charge transferring between atoms increases, the increase of Fe-Fe bond and the existence of Fe-Cr and Al-Cr anti bonds enhance the metallicity of the system, in addition, decrease of the covalent bond on the (100) plane but the increases of bonding strength between atoms on the (010) plane are all the essential reasons that the addition of Cr can improve the toughness of Fe₃Al alloy.

Key words: Fe₃Al alloy, first principles, electronic structure, mechanical property

CLC Number:

TG146.1

LI Ya-min, ZHANG Jun-xia. First principles on the effect of Cr content on the electronic structure and mechanical properties of Fe₃Al alloy[J]. Journal of Lanzhou University of Technology, 2022, 48(2): 1-8.

References

[1] 索娟娣,李文亚.金属间化合物的固相焊接研究现状 [J].航空制造技术,2014,461(17):54-57.
[2] ZHU S M,GUAN X S,SHIBATA K,et al.Microstructure and mechanical and tribological properties of high carbon Fe₃Al and FeAl intermetallic alloys [J].Materials Transactions,2002,43(1):36-41.
[3] PALM M.Concepts derived from phase diagram studies for the strengthening of Fe-Al-based alloys [J].Inermetallics,2005,13(12):1286-1295.
[4] 李静,蔡元兴,林晓娟,等.A1含量对Fe₃Al金属间化合物耐磨性的影响 [J].金属热处理,2007,32(2):23-26.
[5] 张焘,徐道荣.Fe₃Al合金与A304钢的炉中钎焊试验 [J].焊接技术,2009,38(1):19-21.
[6] STOLOFF N S.Iron aluminides:present status and future prospects [J].Materials Science and Engineering A,1998,258(1/2):1-14.
[7] 张建民,张瑞林,余瑞璜,等.Fe₃Al的解理断裂与FeAl的沿晶断裂 [J].科学通报,1994(8):762-764.
[8] 陈煜.合金元素Cr、Mo对Fe-Al金属间化合物强韧性作用机理的理论研究 [D].南京:南京航空航天大学,2016.
[9] 孙祖庆,王原定.Fe₃A1基金属间化合物合金强韧化途径探索 [J].金属学报,1993,29(8):20-24.
[10] MORRIS D G,DADRAS M M,MORRIS M A,et al.The influence of Cr addition on the ordered microstructure and deformation and fracture behaviour of a Fe-28%Al intermetallic [J].Acta Metallurgica Et Materialia,1993,41(1):97-111.
[11] KERR W R.Fracture of Fe₃A1 [J].Metallurgical Transactions A,1986,17(12):2298-2300.
[12] STOLOFF N S,LIU C T.Environmental embrittlement of iron aluminides [J].Intermetallics,1994,2(2):75-87.
[13] 张忠钟,孙扬善,刘桂君.电刷镀技术对Fe₃Al基合金室温环境脆性的改善作用 [J].金属学报,1996,32(9):955-958.
[14] 邓安华.有色金属的强化方法 [J].有色金属材料与工程,2000(4):187-194.
[15] 望斌,彭志方,周元贵,等.Fe-Al金属间化合物材料的强化机理及其高温性能研究现状 [J].材料导报,2007,21(7):63,66,73.
[16] MC KAMEY C G,HORTON J A,LIU C T.Effect of chromium on properties of Fe₃Al [J].Journal of Materials Research,1989,4(5):1156-1163.
[17] MOUANGA M,RICQ L,DOUGLADE G,et al.Influence of coumarin on zinc electrodeposition [J] Surface and Coatings Technology,2005,201(3):762-767.
[18] MC KAMEY C G,DE VAN J H,TORTORELLI P F,et al.A review of recent developments in Fe₃Al-based alloys [J].Journal of Materials Research,1991,6(8):1779-1805.
[19] 牛雪莲,王立久,孙丹,等.铬和镍的添加对Fe₃Al合金力学性能影响的DFT研究 [J].物理学报,2013,62(3):318-323.
[20] 陈煜,姚正军,张平,等.Cr、Mo对DO₃-Fe₃Al力学性能和电子结构影响的第一性原理计算 [J].稀有金属材料与工程,2017,46(10):2863-2869.
[21] HILL R.The elastic behaviour of a crystalline aggregate [J].Proceedings of Physical Society,1952,65(5):349-354.
[22] FISCHER F D,WAITZ T,SCHEU C,et al.Study of nanometer-scaled lamellar microstructure in a Ti-45Al-7.5Nb alloy experiments and modeling [J].Intermetallics,2010,18(14):509-517.
[23] SLATER J C.Magnetic effects and the hartree-fock equation [J].Physical Review,1951,82(4):538-541.
[24] 李亚敏,江璐,刘洪军,等.Cu含量对γ-Ni相影响的第一性原理 [J].兰州理工大学学报,2021,47(2):7-12.
[25] 李亚敏,江璐,赵旺,等.铜掺杂对γ′相影响的第一性原理研究 [J].材料导报,2019,33(18):3085-3088.
[26] SAHU B R.Electronic structure and bonding of ultralight Li Mg [J].Materials Science and Engineering B,1997,49(1):74-78.
[27] REUSS A,ANGEW Z.Calculation of flow limits of mixed crystals on the basis of plasticity of single crystals [J].Mathematics and Mechanics of Solids,1929,9:49-57.
[28] PARK N,LEE S C,CHA P R,et al.Effects of alloying elements on the stability and mechanical properties of Fe₃Al from first-principles calculations [J].Computational Materials Science,2018,146:303-309.
[29] 李维学,高姗姗,戴剑锋,等.Cu/Al共掺ZnO光学性质的第一性原理计算 [J].兰州理工大学学报,2021,47(4):6-12.
[30] Ramon Carbó-Dorca.Quantum mechanical basis for mulliken population analysis [J].Journal of Mathematical Chemistry,2004,36(3):231-239.

First principles on the effect of Cr content on the electronic structure and mechanical properties of Fe₃Al alloy

PDF

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 9

Recommended Articles

Metrics

Comments

[1]	GUO Yi-qing, ZHANG Wen-fu. Mechanical properties impact analysis of simply supported steel beam with torsional system under uniform load [J]. Journal of Lanzhou University of Technology, 2023, 49(3): 127-134.
[2]	JIA Jian-gang, SU Cheng, XIA Ting-xi. Effect of PVA coating on the performance of electroless copper plating layer on the surface of Kevlar fiber [J]. Journal of Lanzhou University of Technology, 2022, 48(5): 8-14.
[3]	ZHAO Meng-meng, SHI Yan-li. Effect of long-term loading on mechanical behavior of square CFST columns with inner profiled I-shaped steel subjected to axial loading [J]. Journal of Lanzhou University of Technology, 2021, 47(6): 122-130.
[4]	LI Wei-xue, GAO Shan-shan, DAI Jian-feng, SUO Zhong-qiang, WANG Qing. First-principles calculation of optical properties of Cu/Al co-doped ZnO [J]. Journal of Lanzhou University of Technology, 2021, 47(4): 6-12.
[5]	BI Guang-li , CHEN Si-qi, JIANG Jing, LI Yuan-dong ZHANG Yu-sheng, JIANG Chun-hong. Microstructure, mechanical and corrosion properties of an as-extruded Mg-Dy-Ni alloy modified by sliding friction treatment [J]. Journal of Lanzhou University of Technology, 2021, 47(4): 13-21.
[6]	LI Ya-min, JIANG Lu, LIU Hong-jun. Effect of Cu content on the γ-Ni phase: First-principles studies [J]. Journal of Lanzhou University of Technology, 2021, 47(2): 7-12.
[7]	HUANG Yong, YANG Xiao-juan, RAN Xiao-long. Effect of compression/diameter ratio on pure copper butt cold-welded welded joints [J]. Journal of Lanzhou University of Technology, 2020, 46(6): 28-32.
[8]	YIN Zhan-zhong, AN Shu-zhen, SUN Xiang-yang, LI Jin-ming, ZHANG Xian-dong. Mechanical performance analysis of monotonic loading of eccentrically braced steel frame with replaceable energy dissipation link [J]. Journal of Lanzhou University of Technology, 2020, 46(3): 133-138.
[9]	LI Wei-Xue, XUE Xiao-feng, DAI Jian-feng, WANG Qing, SUO Zhong-qiang. Evaluation and analysis of electronic structure and optical properties of Cu-Cd co-doped ZnO by means of primary principle [J]. Journal of Lanzhou University of Technology, 2020, 46(2): 166-172.