Acta Physica Sinica, Volume. 69, Issue 4, 046102-1(2020)
Figures & Tables(15)
Fig. 1. System evolution vs MC steps at 800, 1000, 1200 and 1500 K. (a), (c), (e) and (g) System energy; (b), (d), (f), and (h) SRO parameters for atomic pairs.
Fig. 2. The lattice structure of FeCuCrMnMo alloy, in which Cu-rich short range order (SRO) is framed by a dotted box. Blue spheres represent Cu atoms.
Fig. 3. STEM-EDS maps of the FeCuCrMnMo alloys at 773 K for 1 h[7].
Fig. 4. Six SQS structures of FeCuCrMnMo alloy: (a) Order parameters of each atomic pairs; (b) total energy per atom.
Fig. 5. Average radial distribution functions for BCC structure (unrelaxed), SRO structure (relaxed) and SQS structure (relaxed) of FeCuCrMnMo alloy.
Fig. 6. Partial pair distribution functions of FeCuCrMnMo alloy: (a), (b) SQS structure; (c), (d) SRO structure. Dotted lines show the distances of first nearest neighbor (1NN) and second nearest neighbor in unrelaxed lattice.
Fig. 7. Partial density of states of FeCuCrMnMo alloy (spin-up). Dotted line shows the Fermi level.
Fig. 8. COHP for FeCuCrMnMo alloy describing Fe-Mo, Cu-Mo, Cr-Mo and Mn-Mo interactions.
Fig. 9. Density of state of FeCuCrMnMo alloy in SRO lattice and SQS lattice.
Fig. 10. Electron density of {100} atomic plane: (a) SRO structure; (b) SQS structure; (c) W lattice.
Fig. 11. Magnetic moments of individual atoms in SRO structure and SQS structure of FeCuCrMnMo alloy.
Table 1.
Cohesive energy per atom, structural volume per atom, and lattice parameters for SRO and SQS structures, and Fe, Cu, Cr, Mn, Mo, and W metals. FM, AFM, and NM denote ferromagnetism, antiferromagnetism, and nonmagnetic, respectively.
FeCuCrMnMo合金的SRO结构、SQS结构及相关纯金属的平均单个原子能、平均单个原子体积和晶格常数值. 其中FM, NM和AFM分别代表铁磁性、顺磁性和反铁磁性
View tableView in ArticleTable 1.
Cohesive energy per atom, structural volume per atom, and lattice parameters for SRO and SQS structures, and Fe, Cu, Cr, Mn, Mo, and W metals. FM, AFM, and NM denote ferromagnetism, antiferromagnetism, and nonmagnetic, respectively.
FeCuCrMnMo合金的SRO结构、SQS结构及相关纯金属的平均单个原子能、平均单个原子体积和晶格常数值. 其中FM, NM和AFM分别代表铁磁性、顺磁性和反铁磁性
金属 磁性 晶格 内聚能/eV 体积/Å3 晶格常数 a (理论值) a0 (实验值) HEA-SRO FM BCC –8.13 12.15 2.896 2.878[ 7 ]NM BCC –8.12 12.05 2.889 FM FCC –8.08 12.31 3.666 HEA-SQS FM BCC –8.09 12.53 2.926 Fe FM BCC –8.32 11.78 2.832 2.834[ 22 ]Cu NM FCC –3.72 11.81 3.636 3.615[ 23 ]Cr AFM BCC –9.51 11.97 2.835 2.882[ 23 ]Mn FM BCC –8.29 14.38 3.080 3.080[ 23 ]Mo NM BCC –10.95 15.58 3.148 3.147[ 23 ]
Table 2.
Enthalpy of mixing of binary systems containing the elements in FeCuCrMnMo alloy(Unit: KJ/mol).
FeCuCrMnMo合金中不同原子对间的混合焓[24] (单位: KJ/mol)
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Enthalpy of mixing of binary systems containing the elements in FeCuCrMnMo alloy(Unit: KJ/mol).
FeCuCrMnMo合金中不同原子对间的混合焓[24] (单位: KJ/mol)
混合焓 Cr Mn Mo Fe Cu 12 4 19 13 Cr 2 0 –1 Mn 5 0 Mo –2
Table 3.
Mean values of ICOHPs for each atomic pair in FeCuCrMnMo alloy.
FeCuCrMnMo合金中不同原子对的ICOHP平均值
View tableView in ArticleTable 3.
Mean values of ICOHPs for each atomic pair in FeCuCrMnMo alloy.
FeCuCrMnMo合金中不同原子对的ICOHP平均值
原子对 Cu-Fe Cu-Mn Cu-Mo Cu-Cr Cu-Cu ICOHP –0.54 –0.59 –0.88 –0.66 –0.39 原子对 Fe-Cr Fe-Mo Mn-Mo Cr-Mo Cr-Mn ICOHP –1.45 –1.68 –1.72 –1.78 –1.61
Table 4.
Calculated mechanical properties for SRO structure and SQS structure of FeCuCrMnMo alloy. The unit for the elastic moduli is GPa.
FeCuCrMnMo合金SRO结构和SQS结构的力学性质, 其中弹性模量的单位为GPa
View tableView in ArticleTable 4.
Calculated mechanical properties for SRO structure and SQS structure of FeCuCrMnMo alloy. The unit for the elastic moduli is GPa.
FeCuCrMnMo合金SRO结构和SQS结构的力学性质, 其中弹性模量的单位为GPa
结构 C11 C12 C44 B BEOS G E ν G/B AZ SRO 263.4 187.5 100.5 212.8 188.7 88.2 232.5 0.318 2.415 2.65 SQS 156.1 139.3 85.1 144.9 154.4 43.4 118.4 0.364 3.323 10.1
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Xian-Li Ren, Wei-Wei Zhang, Xiao-Yong Wu, Lu Wu, Yue-Xia Wang.
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Received: Nov. 1, 2019
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Published Online: Nov. 17, 2020
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