Effects of Mn Content on Mechanical Properties of FeCoCrNiMnx (0≤x≤0.3) High-Entropy Alloys: A First-Principles Study

doi:10.1007/s40195-020-01114-z

Abstract

Abstract:

Effects of Mn content on mechanical properties of FeCoCrNiMn_x (0≤x≤0.3) high-entropy alloys (HEAs) are investigated via first-principles calculations combining EMTO-CPA method. Related physical parameters, including lattice constant, elastic constants, elastic modulus, Pugh’s ratio, anisotropy factors, Poisson's ratio, Cauchy pressure, Vickers hardness, yield strength, and energy factor, are calculated as a function of Mn content. The results show that the resistances to bulk, elastic, and shear deformation decrease with increasing Mn content. Pugh’s ratio B\G indicates that the ductility of FeCoCrNiMn_x HEAs has a remarkable reduction between 22 and 24% of Mn content. Meanwhile, Cauchy pressure suggests that the atomic bonding transforms from metallic to directional characteristic from 22 to 24% of Mn content. Vickers hardness and yield strength of FeCoCrNiMn HEA are intrinsically larger than those of FeCoCrNi HEA. Dislocation nucleation easily occurs in FeCoCrNiMn HEA compared to FeCoCrNi HEA, and large dislocation width in FeCoCrNiMn_0.2 HEA results in low stacking-fault energy, which easily induces twinning deformation. This work provides a valuable insight for further theoretical and experimental study on the mechanical properties of FeCoCrNiMn_x (0≤x≤0.3) HEAs.

Key words: High-entropy alloys, First-principles calculations, Mechanical properties, Elastic constants, Energy factor

Hui Xiao, Yu Liu, Kai Wang, Zhipeng Wang, Te Hu, Touwen Fan, Li Ma, Pingying Tang. Effects of Mn Content on Mechanical Properties of FeCoCrNiMn_x (0≤x≤0.3) High-Entropy Alloys: A First-Principles Study[J]. Acta Metallurgica Sinica (English Letters), 2021, 34(4): 455-464.

Figures/Tables 12

Fig. 1 Variation curve of lattice constant a0 versus Mn content for FeCoCrNiMnx HEAs with FCC crystal structures

Table 1 Comparisons of equilibrium lattice constant a0 with other theoretical and experimental results for FeCoCrNi and FeCoCrNiMn HEAs with FCC crystal structures

a₀ (Å)	This work	Theoretical results	Experimental results
FeCoCrNi	3.568	3.529 [38], 3.540 [39]	3.575 [39], 3.574 [40], 3.567 [41]
FeCoCrNiMn	3.578	3.528 [26], 3.524 [27]	3.597 [39], 3.597 [42], 3.598 [43]
		3.529 [38], 3.540 [39]

Fig. 2 Variation curves of elastic constants $C_{ij}$ versus Mn content for FeCoCrNiMnx HEAs with FCC crystal structures

Table 2 Comparisons of current results with available theoretical and experimental results for FeCoCrNi and FeCoCrNiMn HEAs with FCC crystal structures (unit: GPa)

HEAs	This work	Theoretical results	Experiments
FeCoCrNi
C₁₁	268.9	271.0 [31], 268.2 [38], 252.5 [46]
C₁₂	187.9	175.0 [31], 175.9 [38], 171.9 [46]
C₄₄	174.2	189.0 [31], 175.7 [38], 161.6 [46]
B	215.0	207.0 [31], 206.7 [38], 198.8 [46]	162.9 [46]
G	97.9	110.0 [31], 103.3 [38], 93.2 [46]	84.0 [47]
E	255.0	280.0 [31], 265.7 [38], 241.8 [46]	215.0 [46]
FeCoCrNiMn
C₁₁	252.1	250.0 [27], 240.0 [38], 245.1 [46]	195.9 [48], 202.6 [49]
C₁₂	175.2	156.0 [27], 146.9 [38], 148.9 [46]	117.7 [48], 116.6 [49]
C₄₄	169.9	180.0 [27], 179.3 [38], 191.5 [46]	129.3 [48], 138.2 [49]
B	200.8	188.0 [27], 177.9 [38], 186.2 [46]	143.8 [48], 140.8 [50], 145.0 [51]
G	94.5	106.0 [27], 105.0 [38], 110.7 [46]	80.2 [48], 79.3 [50], 86.0 [51]
E	245.1	267.0 [27], 263.2 [38], 275.9 [46]	202.2 [48], 200.3 [50], 215.0 [51]

Fig. 3 Variation curves of elastic modulus versus Mn content for FeCoCrNiMnx HEAs with FCC crystal structures

Fig. 4 Variation curves of Pugh’s ratio $B/G$ versus Mn content for FeCoCrNiMnx HEAs with FCC crystal structures

Fig. 5 Variation curves of Zener ratio $A_{{\text{Z}}}$ and anisotropy factor $A_{{\left( {110} \right)\left[ {001} \right]}}$ versus Mn content for FeCoCrNiMnx HEAs with FCC crystal structures

Fig. 6 Variation curves of Poisson's ratios $\sigma_{{\left[ {001} \right]}}$ and $\sigma_{{\left[ {111} \right]}}$ versus Mn content for FeCoCrNiMnx HEAs with FCC crystal structures

Fig. 7 Variation curves of the calculated modulus a and Cauchy pressure b versus Mn content for FeCoCrNiMnx HEAs with FCC crystal structures

Fig. 8 Variation curves of Vickers hardness $H_{{\text{V}}}$ a and yield strength $\sigma_{{\text{y}}}$ b versus Mn content for FeCoCrNiMnx HEAs with FCC crystal structures

Fig. 9 Variation curves of energy factor K versus Mn content for FeCoCrNiMnx HEAs with FCC crystal structures

Fig. 10 Variation curves of energy factor $K_{{{\text{mixed}}}}$ of mixed dislocation a and dislocation width $\zeta$ b versus direction angle $\theta$ ($0 \le \theta \le \pi$) between Burgers vector and dislocation line

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