First Principles Calculation of Al-Doped Mg/Mg2Sn Alloy Interface

doi:10.11900/0412.1961.2022.00454

Acta Metall Sin

2023, Vol. 59

Issue (6): 812-820 DOI: 10.11900/0412.1961.2022.00454

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First Principles Calculation of Al-Doped Mg/Mg₂Sn Alloy Interface

WANG Furong¹, ZHANG Yongmei¹, BAI Guoning², GUO Qingwei², ZHAO Yuhong²^,³(

)

¹School of Semiconductors and Physics, North University of China, Taiyuan 030051, China
²School of Materials Science and Engineering, North University of China, Taiyuan 030051, China
³Beijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing, Beijing 100083, China

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WANG Furong, ZHANG Yongmei, BAI Guoning, GUO Qingwei, ZHAO Yuhong. First Principles Calculation of Al-Doped Mg/Mg₂Sn Alloy Interface. Acta Metall Sin, 2023, 59(6): 812-820.

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Abstract

Mg-Sn alloy is a high temperature-creep resistant magnesium alloy that has potential applications in lightweight automobiles. The addition of Sn to Mg can reduce the overall cost of the alloy as Sn is cheaper than rare earth elements. Sn and Mg form Mg₂Sn phase on the grain boundary, and this Mg₂Sn phase has an excellent precipitation hardening effect. However, coarsened Mg₂Sn phase can reduce the age hardening effect of the alloy. Previous experimental studies have showed that the addition of Al element can considerably improve the age hardening effect of Mg-Sn alloy as it segregated at the interface between the Mg matrix and Mg₂Sn phase. However, there is a lack of research on the different orientations of Al-doped Mg matrix and Mg₂Sn phase and the distribution position of Al element at the interface. Therefore, in this study, the interface adhesion energy, interface energy, and interface doping energy of Al-doped Mg/Mg₂Sn with different index surfaces were calculated based on density functional theory to determine more stable doping positions. The effects of Al doping on the electronic structure of Mg(0001)/Mg₂Sn(022) interface were analyzed using the density of states and crystal orbital Hamilton population. The results demonstrate that only a part of the Al-doping positions is beneficial in strengthening the stability of Mg/Mg₂Sn interface. After the addition of Al, the adhesion energy of Sn termination at Mg(0001)/Mg₂Sn(001) interface is higher than that of Mg termination, but the adhesion energy of Sn termination at Mg(0001)/Mg₂Sn(111) interface is lower than that of Mg termination. In addition, the interface energy of Mg(0001)/Mg₂Sn(022) interface doped with Al decreased by 0.07 eV/nm compared to that of Mg(0001)/Mg₂Sn(022) interface. The addition of Al element to Mg(0001)/Mg₂Sn(022) facilitates the doping of a special position, which shows an obvious interaction between the s orbital of Al and the p orbital of Sn after Al doping. Moreover, the Al—Sn bonding is found to be dominant at the interface.

Key words: Mg/Mg₂Sn Al interface first principle doping

Received: 15 September 2022

ZTFLH:

TG146.2

Fund: National Natural Science Foundation of China(52074246);National Natural Science Foundation of China(22008224);National Natural Science Foundation of China(52275390);National Natural Science Foundation of China(52205429);National Natural Science Foundation of China(52201146);National Defense Basic Scientific Research Program of China(JCKY20204-08B002);National Defense Basic Scientific Research Program of China(WDZC2022-12);Key Research and Development Program of Shanxi Province(202102050-201011);Guiding Local Science and Technology Development Projects by the Central Government(YDZJSX-2022A025);Guiding Local Science and Technology Development Projects by the Central Government(YDZJSX2021A027)

Corresponding Authors: ZHAO Yuhong, professor, Tel:15035172958, E-mail: zhaoyuhong@nuc.edu.cn

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https://www.ams.org.cn/EN/10.11900/0412.1961.2022.00454 OR https://www.ams.org.cn/EN/Y2023/V59/I6/812

Table 1 Interface spacing, interface energy, and lattice mismatch degree of Mg/Mg₂Sn

Fig.1 Schematics of Mg/Mg₂Sn interface model with different interface orientations doped with Al element (Roman numerals represent the different doping positions of Al at the interface) (a, b) Mg terminal (a) and Sn terminal (b) models of Mg(0001)/Mg₂Sn(001) interface, respectively (c) Mg(0001)/Mg₂Sn(022) interface model (d, e) Mg terminal (d) and Sn terminal (e) models of Mg(0001)/Mg₂Sn(111) interface, respectively

Fig.2 Adhesion energies of Mg/Mg₂Sn interface with doping Al element at different positions (Dotted lines represent the interface adhesion energies without Al element)

Table 2 Interface spacing, interface energy, and doping energy of Al-doped Mg(0001)/Mg₂Sn(022) interface

Fig.3 Interface energies of Mg(0001)/Mg₂Sn(022) before (a) and after (b) doping Al element at position IV in Fig.1c (The intercept of the line in the figure represents the elastic strain energy, and the slope represents the interface energy. A—interface area, N—number of atoms in the interface, ΔG_f—energy contained in a single atom in the interface)

Fig.4 Partial density of states (PDOS) curves of Mg(0001)/Mg₂Sn(022) interface before (a) and after (b) doping Al element at position IV in Fig.1c (E_F—Fermi level)

Fig.5 Side views (a1, b1) and top views (a2, b2) of differential charge density diagrams of the Mg(0001)/Mg₂Sn(022) interface before (a1, a2) and after (b1, b2) doping Al element at position IV in Fig.1c (The red areas represent the accumulation of electric charge, and the blue areas represent the loss of electric charge)

Fig.6 Projected crystal orbital Hamilton population (pCOHP) curves of hcp Mg (a) and fcc Mg₂Sn (b); Mg—Mg (c) and Mg—Sn (d) atoms at the Mg(0001)/Mg₂Sn(022) interface; and Mg—Al (e) and Al—Sn (f) atoms at the Mg(0001)/Mg₂Sn(022) interface after doping Al (ICOHP—integrated crystal orbital Hamilton population)

1	Xin T Z, Zhao Y H, Mahjoub R, et al. Ultrahigh specific strength in a magnesium alloy strengthened by spinodal decomposition [J]. Sci. Adv., 2021, 7: eabf3039 doi: 10.1126/sciadv.abf3039
2	Xin T Z, Tang S, Ji F, et al. Phase transformations in an ultralight BCC Mg alloy during anisothermal ageing [J]. Acta Mater., 2022, 239: 118248 doi: 10.1016/j.actamat.2022.118248
3	Zhang W Z, Sun Z P, Zhang J Y, et al. A near row matching approach to prediction of multiple precipitation crystallography of compound precipitates and its application to a Mg/Mg₂Sn system [J]. J. Mater. Sci., 2017, 52: 4253 doi: 10.1007/s10853-016-0680-3
4	Jo S M, Kim S D, Kim T H, et al. Sequential precipitation behavior of Mg₁₇Al₁₂ and Mg₂Sn in Mg-8Al-2Sn-1Zn alloys [J]. J. Alloys Compd., 2018, 749: 794 doi: 10.1016/j.jallcom.2018.03.380
5	Cheng W L, Park S S, You B S, et al. Microstructure and mechanical properties of binary Mg-Sn alloys subjected to indirect extrusion [J]. Mater. Sci. Eng., 2010, A527: 4650
6	Jung I C, Kim Y K, Cho T H, et al. Suppression of discontinuous precipitation in AZ91 by addition of Sn [J]. Met. Mater. Int., 2014, 20: 99 doi: 10.1007/s12540-013-6008-9
7	Huang S, Wang J F, Hou F, et al. Effect of Sn on the formation of the long period stacking ordered phase and mechanical properties of Mg-RE-Zn alloy [J]. Mater. Lett., 2014, 137: 143 doi: 10.1016/j.matlet.2014.08.145
8	Zhou D W, Xu S H, Zhang F Q, et al. First-principle study on structural stability of Sn alloying MgZn₂ phase and Mg₂Sn phase [J]. Chin. J. Nonferrous Met., 2010, 20: 914
	周惦武, 徐少华, 张福全等. Sn合金化MgZn₂相及Mg₂Sn相结构稳定性的第一原理研究 [J]. 中国有色金属学报, 2010, 20: 914
9	Liu C Q, Chen H W, Wilson N C, et al. Zn segregation in interface between Mg₁₇Al₁₂ precipitate and Mg matrix in Mg-Al-Zn alloys [J]. Scr. Mater., 2019, 163: 91 doi: 10.1016/j.scriptamat.2019.01.001
10	Elsayed F R, Sasaki T T, Mendis C L, et al. Compositional optimization of Mg-Sn-Al alloys for higher age hardening response [J]. Mater. Sci. Eng., 2013, A566: 22
11	Sasaki T T, Oh-ishi K, Ohkubo T, et al. Enhanced age hardening response by the addition of Zn in Mg-Sn alloys [J]. Scr. Mater., 2006, 55: 251 doi: 10.1016/j.scriptamat.2006.04.005
12	Mendis C L, Bettles C J, Gibson M A, et al. Refinement of precipitate distributions in an age-hardenable Mg-Sn alloy through microalloying [J]. Philos. Mag. Lett., 2006, 86: 443 doi: 10.1080/09500830600871186
13	Pan H C, Qin G W, Xu M, et al. Enhancing mechanical properties of Mg-Sn alloys by combining addition of Ca and Zn [J]. Mater. Des., 2015, 83: 736 doi: 10.1016/j.matdes.2015.06.032
14	Tian S K, Guo X F. Microstructure and mechanical properties of as-cast Mg-Sn-Al-Zn alloy [J]. Hot Work. Technol., 2014, 43(4): 64
	田树科, 郭学锋. 铸态Mg-Sn-Al-Zn合金组织和力学性能 [J]. 热加工工艺, 2014, 43(4): 64
15	Kim S H, Park S H. Underlying mechanisms of drastic reduction in yield asymmetry of extruded Mg-Sn-Zn alloy by Al addition [J]. Mater. Sci. Eng., 2018, A733: 285
16	Luo Y X, Chen Y, Ran L, et al. Effects of Zn/Al mass ratio on microstructure evolution and mechanical properties of Mg-Sn based alloys [J]. Mater. Sci. Eng., 2021, A815: 141307
17	Xu X X. Microstructural characterization of aged Mg-Sn-Al alloy [D]. Chongqing: Chongqing University, 2019
	徐孝新. 时效Mg-Sn-Al合金的微观结构研究 [D]. 重庆: 重庆大学, 2019
18	Bai G N, Tian J Z, Guo Q W, et al. First-principle study on Mg₂ X (X = Si, Ge, Sn) intermetallics by Bi micro-alloying [J]. Crystals, 2021, 11: 142 doi: 10.3390/cryst11020142
19	Wang S, Zhao Y H, Deng S J, et al. First-principle studies on the mechanical, thermodynamic and electronic properties of β″-Mg₃Gdand β'-Mg₇Gd alloys under pressure [J]. J. Phys. Chem. Solids, 2019, 125: 115 doi: 10.1016/j.jpcs.2018.10.020
20	Hou H, Pan Y, Bai G N, et al. High-throughput computing for hydrogen transport properties in ε-ZrH₂ [J]. Adv. Compos. Hybrid Mater., 2022, 5: 1350 doi: 10.1007/s42114-022-00454-x
21	Chen L Q, Zhao Y H. From classical thermodynamics to phase-field method [J]. Prog. Mater. Sci., 2022, 124: 100868 doi: 10.1016/j.pmatsci.2021.100868
22	Liu B, Gu M, Liu X L, et al. First-principles study of fluorine-doped zinc oxide [J]. Appl. Phys. Lett., 2010, 97: 122101 doi: 10.1063/1.3492444
23	Li R W, Chen Q C, Ouyang L, et al. Insight into the strengthening mechanism of α-Al₂O₃/γ-Fe ceramic-metal interface doped with Cr, Ni, Mg, and Ti [J]. Ceram. Int., 2021, 47: 22810 doi: 10.1016/j.ceramint.2021.05.001
24	Li R W, Chen Q C, Ji M X, et al. Exploring failure mode and enhancement mechanism of doped rare-earth elements iron-based/alumina-ceramic interface [J]. Ceram. Int., 2022, 48: 7827 doi: 10.1016/j.ceramint.2021.11.330
25	Wang X H, Zhang C L, Hu X P, et al. First principle study on alloying effect of Al and Zn doping on Mg-Li phase interface [J]. Rare Met. Mater. Eng., 2014, 43: 1661
	王小宏, 张彩丽, 户秀萍等. Al、Zn对Mg-Li相界合金化效应的第一性原理研究 [J]. 稀有金属材料与工程, 2014, 43: 1661
26	Liu P, Wang X Y, Chen D F, et al. Interface structure characterization and elements doping on interface bonding strength and tensile failure mechanism of NiCo coating/Cu matrix [J]. Results Phys., 2021, 30: 104883 doi: 10.1016/j.rinp.2021.104883
27	Zhang D L, Wang J, Kong Y, et al. First-principles investigation on stability and electronic structure of Sc-doped θ'/Al interface in Al-Cu alloys [J]. Trans. Nonferrous Met. Soc. China, 2021, 31: 3342 doi: 10.1016/S1003-6326(21)65733-3
28	Zhao Y H. Stability of phase boundary between L1₂-Ni₃Al phases: A phase field study [J]. Intermetallics, 2022, 144: 107528 doi: 10.1016/j.intermet.2022.107528
29	Zhao Y H, Liu K X, Hou H, et al. Role of interfacial energy anisotropy in dendrite orientation in Al-Zn alloys: A phase field study [J]. Mater. Des., 2022, 216: 110555 doi: 10.1016/j.matdes.2022.110555
30	Tsuru T, Somekawa H, Chrzan D C. Interfacial segregation and fracture in Mg-based binary alloys: Experimental and first-principles perspective [J]. Acta Mater., 2018, 151: 78 doi: 10.1016/j.actamat.2018.03.061
31	Jin Y R, Feng Z Z, Ye L Y, et al. Mg₂Sn: A potential mid-temperature thermoelectric material [J]. RSC Adv., 2016, 6: 48728 doi: 10.1039/C6RA04986A
32	Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J]. Phys. Rev., 1996, 54B: 11169
33	Xiao J B, Yao J P. First-principle study on the influence of alloy elements on the stability of TiC/Mg interface [J]. Spec. Cast. Nonferrous Alloys, 2020, 40: 1152
	肖江波, 尧军平. 合金元素对TiC/Mg界面稳定性影响的第一性原理研究 [J]. 特种铸造及有色合金, 2020, 40: 1152 doi: 10.15980/j.tzzz.2020.10.024
34	Xie H N, Chen Y T, Zhang T B, et al. Adhesion, bonding and mechanical properties of Mo doped diamond/Al (Cu) interfaces: A first principles study [J]. Appl. Surf. Sci., 2020, 527: 146817 doi: 10.1016/j.apsusc.2020.146817
35	Wang S, Zhang C, Li X, et al. First-principle investigation on the interfacial structure evolution of the δ'/θ'/δ' composite precipitates in Al-Cu-Li alloys [J]. J. Mater. Sci. Technol., 2020, 58: 205 doi: 10.1016/j.jmst.2020.03.065
36	Wen Z Q, Zhao Y H, Hou H, et al. A first-principles study on interfacial properties of Ni(001)/Ni₃Nb(001) [J]. Trans. Nonferrous Met. Soc. China, 2014, 24: 1500 doi: 10.1016/S1003-6326(14)63218-0
37	Wang C Q, Chen W G, Xie J P. Effects of transition element additions on the interfacial interaction and electronic structure of Al(111)/6H-SiC(0001) interface: A first-principles study [J]. Materials, 2021, 14: 630 doi: 10.3390/ma14030630
38	Deringer V L, Tchougréeff A L, Dronskowski R. Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets [J]. J. Phys. Chem., 2011, 115A: 5461

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