Synergistic Effect of Alloying Atoms on Intrinsic Stacking-Fault Energy in Austenitic Steels

doi:10.1007/s40195-016-0521-z

Abstract

Abstract:

Intrinsic stacking-fault energy is a critical parameter influencing the various mechanical performances of austenitic steels with high Mn concentrations. However, quantitative calculations of the stacking-fault energy (SFE) of the face-centered cubic (fcc) Fe, including the changes in concentrations and geometrical distribution of alloying atoms, cannot be obtained by using previous computation models. On the basis of the interaction energy model, we evaluated the effects of a single alloying atom (i.e., Mn, Al, Si, C and N), as well as its aggregates, including the Mn-X dimer and Mn₂-X trimer (X = Al, Si, C and N) on the SFE of the fcc Fe via first-principle calculations. Given low concentrations (<10 wt%) of alloying atoms, dimers and trimers, theoretical calculations reveal the following: (1) Alloying atom Mn causes a decrease in the SFE, whereas Al, Si, C and N significantly increase the SFE; (2) combination with other alloying atoms to form the Mn-X dimer (X = Al, Si, C and N) exerts an effect on SFE that, to a certain extent, is close to that of the corresponding single X atom; (3) the interaction between Mn₂-X and the stacking fault is stronger than that of the corresponding single X atom, inducing a significant increase in the SFE of fcc Fe. The theoretical results we obtained demonstrate that the increase in SFE in high-Mn steel originates from the synergistic effect of Mn and other trace alloy atoms.

Key words: Stacking-fault energy, Synergism, First-principle calculation, Austenitic steel, Alloying effect

Ling-Hong Liu, Tou-Wen Fan, Cui-Lan Wu, Pan Xie, Ding-Wang Yuan, Jiang-Hua Chen. Synergistic Effect of Alloying Atoms on Intrinsic Stacking-Fault Energy in Austenitic Steels[J]. Acta Metallurgica Sinica (English Letters), 2017, 30(3): 272-279.

Figures/Tables 8

Fig. 1 Possible atomic configurations considered in our calculations. The positions of the substitutional atoms (i.e., Mn, Al, and Si) and interstitial atoms (e.g., C and N) at octahedral sites in different layers are marked with numbers of 1-5 in a, b, respectively. The atomic distribution of dimers (i.e., Mn-Al, Mn-Si, Mn-C, and Mn-N) and trimers (i.e., Mn2-Al, Mn2-Si, Mn2-C, and Mn2-N) is shown in c-f. The 8-(111)-layer supercells are demonstrated for simplicity. The dashed line shows the position of SF plane in supercell

Fig. 2 Interaction energies Eint-n between single alloying atom and SF as a function of distance from SF for substitutional atoms a, interstitial atoms b

Fig. 3 a Increment of SFE ?γ as function of the alloying atoms’ concentration, where the black dot line refers to ?γ = 0. b Dependence of the SFE as a function of the C concentration compared with previous experimental and DFT results

Table 1 Increment of SFE (mJ/m2) ?γ caused by 1 at.% alloying atoms

	Mn	Al	Si	C	N
?γ	-4.1	26.2	24.4	84.8	93.9
?γ	-3.0 [43]	9.0 [8], 11.3 [5]		>67.0 [19]	73.0 [17]

Fig. 4 Occupation sites for different alloying atoms in Fe alloy: a Mn-X (X = Al/Si/Mn), bMn-X (X = C/N), c Mn2-X (X = Al/Si), d Mn2-X(X = C/N). For better visualization, 1/8 supercell is illustrated

Table 2 Relative total energies (meV) for alloying atoms of Mn-X dimers (X = Al, Si, C, and N) in fcc Fe

Mn-X\sites	1	2	3	4
Mn-Mn	13.5	0.0	2.3
Mn-Al	44.1	0.0	15.6
Mn-Si	18.2	0.0	4.0
Mn-C	0.0	16.7	4.4	7.5
Mn-N	0.0	71.2	57.9	59.9

Fig. 5 Increment of SFE caused by 1 at.% different types of alloying atoms located nearby the layer SF, where black square, red circle and blue triangle indicate single atom, Mn-Xdimer and Mn2-X trimer, respectively

Table 3 Relative total energies (meV) for alloying atoms of Mn2-X trimers (X = Al, Si, C, and N) in fcc Fe

Mn₂-X\sites	1	2	3	4	5	6	7	8
Mn₂-Al	130.8	90.7	92.1	43.9	45.3	0.0	47.1	30.1
Mn₂-Si	89.1	63.9	67.9	32.3	31.7	0.0	37.3	18.2
Mn₂-C	0.0	16.2	15.3	8.2	33.1	3.2	17.8
Mn₂-N	0.0	80.1	136.4	123.1	160.3	73.1	144.1

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