Table 2 Equilibrium elastic properties for bcc and fcc.

From: Non-collinear magnetic atomic cluster expansion for iron

  

a (Å)

M (μB)

C11

C12

C44

\({C}^{{\prime} }\)

bcc

FM

2.83 (2.83)

2.22 (2.20)

302 (283)

158 (145)

95 (104)

72 (69)

 

AFM

2.80 (2.79)

1.25 (1.35)

46 (4)

252 (249)

175 (139)

−103 (−123)

 

NM

2.74 (2.76)

–

−44 (87)

187 (361)

104 (180)

−116 (−141)

fcc

FM

3.61 (3.65)

2.35 (2.63)

236 (255)

312 (133)

80 (85)

−38 (61)

 

NM

3.46 (3.45)

–

634 (414)

249 (214)

326 (240)

193 (100)

  1. Equilibrium properties of bcc and fcc phases of Fe predicted by ACE and DFT (in brackets). The elastic constants are given in GPa; the elastic constant \({C}^{{\prime} }=\frac{1}{2}({C}_{11}-{C}_{12})\) characterizes the stability of the structures with respect to the Bain distortion. Data for FM fcc correspond to the high-spin state.
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