Predicting the variation of stacking fault energy for binary Cu alloys by first-principles calculations

doi:10.1016/j.jmst.2020.04.027

Abstract

Abstract:

The variation of stacking fault energy (SFE) in a number of binary Cu alloys is predicted through considering the Suzuki segregation by the full potential linearly augmented plane wave (FPLAPW) method. The calculated results show that some solute atoms (Mg, Al, Si, Zn, Ga, Ge, Cd, Sn, and Pb), which prefer to form the Suzuki segregation, may decrease the value of SFE; while the others (Ti, Mn, Fe, Ni, Zr, Ag, and Au), which do not cause the Suzuki segregation may not decrease the SFE. Furthermore, it is interesting to find that the former alloying elements are located on the right of Cu group while the latter on the left of Cu group in the periodic table of elements. The intrinsic reasons for the new findings can be traced down to the valences electronic structure of solute and Cu atoms, i.e., the similarity of valence electronic structure between solute and Cu atoms increases the value of SFE, while the difference decreases the value of SFE.

Key words: Cu-alloy, Deformation behavior, First-principles calculation, Stacking fault energy

T. Cai, K.Q. Li, Z.J. Zhang, P. Zhang, R. Liu, J.B. Yang, Z.F. Zhang. Predicting the variation of stacking fault energy for binary Cu alloys by first-principles calculations[J]. J. Mater. Sci. Technol., 2020, 53: 61-65.

Figures/Tables 6

Fig. 1. The energy mapping with the locational variation of many solute atoms. The relative energy mapping of 6 sizes of supercell for (a) Al solute atoms, (b) Mn solute atoms.

Fig. 2. The energy mapping with the locational variation of many solute atoms: (a) A representative energy mapping with a high energy barrier due to Mn atom locating in SF; (b) The relative energy mapping of 7 solute atoms (Ti, Mn, Fe, Ni, Zr, Ag and Au) illustrating a similar profile with (a); (c) A representative energy mapping with a low energy well due to Al atom locating in SF; (d) The relative energy mapping of 9 solute atoms (Mg, Al, Si, Zn, Ga, Ge, Cd, Sn and Pb) illustrating a similar profile with (c).

Table 1 The energy barrier (meV), relative energy (meV), fluctuation energy (meV) and pseudo-stacking fault energy (SFE) (mJ/m2) of different Cu alloys.

Alloys	Energy barrier (meV)	Relative energy (meV)	Fluctuation energy (meV)	Pseudo-SFE (mJ/m²)
CuTi	35.72	41.14	-5.42	104.79
CuMn	16.41	21.27	-4.87	72.59
CuFe	15.96	20.76	-4.8	76.64
CuNi	14.08	15.31	-1.23	77.36
CuZr	36.46	41.7	-5.24	107.72
CuAg	7.41	7.21	0.2	66.34
CuAu	12.74	15.84	-3.11	77.95
CuMg	-25.03	-22.59	-2.45	27.85
CuAl	-39.71	-35.06	-4.65	2.42
CuSi	-76.4	-71.21	-5.19	-51.39
CuZn	-22.81	-20.05	-2.77	21.81
CuGa	-42.94	-38.64	-4.3	-3.29
CuGe	-79.58	-74.88	-4.7	-57.81
CuCd	-23.9	-21.41	-2.49	24.2
CuSn	-80.83	-74.8	-6.03	-56.81
CuPb	-81.34	-75.69	-5.65	-58.78

Fig. 3. Illustration of 9 solute atoms (Mg, Al, Si, Zn, Ga, Ge, Cd, Sn and Pb) with Suzuki segregation and 7 solute atoms (Ti, Mn, Fe, Ni, Zr, Ag and Au) without Suzuki segregation according to the plus-minus of energy barrier.

Fig. 4. Illustration of 9 solute atoms (Mg, Al, Si, Zn, Ga, Ge, Cd, Sn and Pb) tailoring the stacking fault energy (SFE) and occurrence of Suzuki segregation and vice versa.

Fig. 5. Schematic illustration for the principles of the stacking fault energy (SFE) varying in binary Cu alloys. Those solute atoms with the s and sp electronic configuration can lower SFE while the others with the ds electronic configuration cannot and the underlying factor should be the similarity and difference between the valences electronic structure of solute and Cu atoms.

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