- 必威体育下载

姓名
邮箱
手机号码
标题
留言内容
验证码

Abstract

Boron, a commonly used microalloying element in steel, is distributed mainly at the grain boundary of stainless steel and plays an important role in regulating the mechanical, corrosion resistance and grain boundary structure of stainless steel. Owing to the small amount of boron added into the steel, it is difficult experimentally to detect the traces of boron segregation at the grain boundary, not to mention analyzing the structural characteristics of the boron segregation grain boundary. First-principles density functional theory (DFT) provides convenience in analyzing the existence mode and mechanism of boron in austenitic steel from the atomic level. Combining with the actual grain boundary structure types in austenitic stainless steel, Fcc-Fe Σ3(112), Σ5(210), Σ5(310), Σ9(114), Σ9(221) and Σ11(113) symmetric tilt grain boundaries are constructed based on DFT, and the segregation behaviors of boron atoms at the six grain boundaries are studied to reveal the segregation mechanism from the atomic and electronic level. The results show that boron segregation occurs mostly at Σ5(210), Σ5(310) and Σ9(114) grain boundaries, while a relatively weak segregation tendency is observed at Σ9(221), Σ3(112) and Σ11(113) grain boundaries; boron atom preferentially occupies the pentahedral or hexahedral segregation position with the largest coordination number; the interface adhesive strength at grain boundaries is improved by the segregation of boron according to the tensile test, which complies with the calculation results of Rice-Wang thermodynamic model; the chemical effect caused by the increase of local charge density after boron segregation at Σ9(114) grain boundary outstrips the adverse effect of structural changes, and the strong interaction between B-p electrons and Fe-s electrons improves the interface adhesive strength. The results provide a reference for using boron to optimize the interface structure of austenitic stainless-steel.

Keywords:

Authors and contacts

Corresponding author:Han Pei-De,hanpeide@126.com

Funds:Project supported by the National Natural Science Foundation of China (Grant Nos. 51871159, U1860204) and the Natural Science Foundation of Shanxi Province, China (Grant No. 201801D221125)

FullText HTML: translate this paragraph

References

[1]
[2]
[3]
[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]
[31]
[32]
[33]
[34]
[35]
[36]
[37]
[38]
[39]
[40]
[41]
[42]
[43]
[44]
[45]
[46]
[47]
[48]
[49]
[50]

Cited By

DownLoad: Full-Size Img PowerPoint

Grain boundaries	γ_GB/(J·m^–2)	ΔV/(Å³·Å^–2)	Angle/(°)	Numbers of atomes	Supercell dimensions/(Å × Å × Å)	S/Å²
∑3(112)[110]	0.341	0.207	109.47	48	4.86 × 5.955 × 17.037	28.94
∑5(210)[001]	1.661	0.762	53.13	76	6.873 × 7.685 × 15.37	52.82
∑5(310)[001]	1.925	0.543	36.87	78	5.434 × 6.873 × 21.736	37.35
∑9(114)[110]	1.546	0.771	141.06	68	4.86 × 10.31 × 14.58	52.54
∑9(221)[110]	1.716	1.143	38.94	68	4.86 × 7.29 × 20.62	35.43
∑11(113)[110]	0.559	0.499	129.52	88	4.86 × 8.06 × 23.296	39.17

DownLoad: CSV

		Σ3(112)	Σ5(210)	Σ5(310)	Σ9(221)	Σ9(114)	Σ11(113)
Polyhedron of favorable interstitial sites
Volume of polyhedron/Å³	V_{pure Fe}	5.80	4.73	5.41	5.03	13.90	6.01
	V_{with B}	7.67	4.91	5.75	5.16	15.09	6.06
	V_{with B}-V_{pure Fe}	1.88	0.18	0.34	0.13	1.20	0.04
Bond length of Fe-B/Å	Fe₁-B	2.04	2.17	2.15	2.13	2.09	1.98
Bond length of Fe-B/Å	Fe₂-B	2.84	2.03	2.06	2.02	2.22	1.95
The change of grain boundary energy /(mJ·m^–2)		–14.90	–8.72	–11.50	–31.10	–25.00	–5.02

DownLoad: CSV

[1]
[2]
[3]
[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]
[31]
[32]
[33]
[34]
[35]
[36]
[37]
[38]
[39]
[40]
[41]
[42]
[43]
[44]
[45]
[46]
[47]
[48]
[49]
[50]

[1]	Hu Ting-He, Li Zhi-Hao, Zhang Qian-Fan.First principles and molecular dynamics simulations of effect of dopants on properties of high strength steel for hydrogen storage vessels. Acta Physica Sinica, 2024, 73(6): 067101.doi:10.7498/aps.73.20231735
[2]	Lei Xue-Ling, Zhu Ju-Yong, Ke Qiang, Ouyang Chu-Ying.First-principles study of catalytic mechanism of boron-doped graphene oxide on oxygen evolution reaction of lithium peroxide. Acta Physica Sinica, 2024, 73(9): 098804.doi:10.7498/aps.73.20240197
[3]	Peng Shu-Ping, Huang Xu-Dong, Liu Qian, Ren Peng, Wu Dan, Fan Zhi-Qiang.First-principles study of single-molecule-structure determination of dithienoborepin isomers. Acta Physica Sinica, 2023, 72(5): 058501.doi:10.7498/aps.72.20221973
[4]	Zhang Jiang-Lin, Wang Zhong-Min, Wang Dian-Hui, Hu Chao-Hao, Wang Feng, Gan Wei-Jiang, Lin Zhen-Kun.First principles study of V/Pd interface interactions and their hydrogen absorption properties. Acta Physica Sinica, 2023, 72(16): 168801.doi:10.7498/aps.72.20230132
[5]	Wu Di, Yang Yong, Zhang Xiao-Feng, Huang Zhen-Yi, Wang Zhao-Dong.First-principles study on effect of alloying elements on heterogeneous nucleation of reverse austenite on Cu precipitation. Acta Physica Sinica, 2022, 71(8): 086301.doi:10.7498/aps.71.20212144
[6]	Zhu Ping, Zhang Qiang, Gou Hua-Song, Wang Ping-Ping, Shao Pu-Zhen, Kobayashi Equo, Wu Gao-Hui.First-principles calculation of diamond/Al interface properties and study of interface reaction. Acta Physica Sinica, 2021, 70(17): 178101.doi:10.7498/aps.70.20210341
[7]	Sun Shi-Yang, Chi Zhong-Bo, Xu Ping-Ping, An Ze-Yu, Zhang Jun-Hao, Tan Xin, Ren Yuan.First-principles study of formation and performance of diamond (111)/Al interface. Acta Physica Sinica, 2021, 70(18): 188101.doi:10.7498/aps.70.20210572
[8]	Chen Dong-Yun, Gao Ming, Li Yong-Hua, Xu Fei, Zhao Lei, Ma Zhong-Quan.First principle study of formation mechanism of molybdenum-doped amorphous silica in MoO₃/Si interface. Acta Physica Sinica, 2019, 68(10): 103101.doi:10.7498/aps.68.20190067
[9]	Huang Can, Li Xiao-Ying, Zhu Yan, Pan Yan-Fei, Fan Ji-Yu, Shi Da-Ning, Ma Chun-Lan.First principle study of weak Dzyaloshinsky-Moriya interaction in Co/BN surface. Acta Physica Sinica, 2018, 67(11): 117102.doi:10.7498/aps.67.20180337
[10]	Xiong Hui-Hui, Liu Zhao, Zhang Heng-Hua, Zhou Yang, Yu Yuan.First-principles calculation of influence of alloying elements on NbC heterogeneous nucleation in steel. Acta Physica Sinica, 2017, 66(16): 168101.doi:10.7498/aps.66.168101
[11]	Xu Lei, Dai Zhen-Hong, Wang Sen, Liu Bing, Sun Yu-Ming, Wang Wei-Tian.First principles study of fluorinated boron-carbon sheets. Acta Physica Sinica, 2014, 63(10): 107102.doi:10.7498/aps.63.107102
[12]	Meng Fan-Shun, Li Jiu-Hui, Zhao Xing.First-principles study on the effects of Zn-segregation in CuΣ5 grain boundary. Acta Physica Sinica, 2014, 63(23): 237102.doi:10.7498/aps.63.237102
[13]	Tang Jie, Zhang Guo-Ying, Bao Jun-Shan, Liu Gui-Li, Liu Chun-Ming.First-principles study of the effect of S impurity on the adhesion of Fe/Al2O3 interface. Acta Physica Sinica, 2014, 63(18): 187101.doi:10.7498/aps.63.187101
[14]	Zhao Li-Kai, Zhao Er-Jun, Wu Zhi-Jian.First-principles calculations of structural thermodynamic and mechanical properties of 5d transitional metal diborides. Acta Physica Sinica, 2013, 62(4): 046201.doi:10.7498/aps.62.046201
[15]	Li Yu-Bo, Wang Xiao, Dai Ting-Ge, Yuan Guang-Zhong, Yang Hang-Sheng.First-principle study of vacancy-induced cubic boron nitride electronic structure and optical propertiy changes. Acta Physica Sinica, 2013, 62(7): 074201.doi:10.7498/aps.62.074201
[16]	Lu Jin-Lian, Cao Jue-Xian.A first-principles study of capacity and mechanism of a single titanium atom storing hydrogen. Acta Physica Sinica, 2012, 61(14): 148801.doi:10.7498/aps.61.148801
[17]	Chen Guo-Dong, Wang Liu-Ding, An Bo, Yang Min.First principles study of electron field emission from the system of BN nano tuber capped and doped with carbon atom. Acta Physica Sinica, 2009, 58(13): 254-S258.doi:10.7498/aps.58.254
[18]	Sun Fu-He, Zhang Xiao-Dan, Wang Guang-Hong, Xu Sheng-Zhi, Yue Qiang, Wei Chang-Chun, Sun Jian, Geng Xin-Hua, Xiong Shao-Zhen, Zhao Ying.Influence of boron on the properties of intrinsic microcrystalline silicon thin films. Acta Physica Sinica, 2009, 58(2): 1293-1297.doi:10.7498/aps.58.1293
[19]	Wu Hai-Fei, Zhang Han-Jie, Liao Qing, Lu Yun-Hao, Si Jian-Xiao, Li Hai-Yang, Bao Shi-Ning, Wu Hui-Zhen, He Pi-Mo.Mn/PbTe(111) interface behavior studied by photoemission. Acta Physica Sinica, 2009, 58(2): 1310-1315.doi:10.7498/aps.58.1310
[20]	Yang Min, Wang Liu-Ding, Chen Guo-Dong, An Bo, Wang Yi-Jun, Liu Guang-Qing.First-principles study on field emission of C-doped capped single-walled BNNT. Acta Physica Sinica, 2009, 58(10): 7151-7155.doi:10.7498/aps.58.7151

Catalog

Vol. 70, Issue 16 - 2021-08-20

Metrics

Abstract views:6291
PDF Downloads:285
Cited By:0

Search

Article