Table 2 Calculated elastic constants (units: GPa) of α-Zr, β-Zr, and ω-Zr using the present ML potential in comparison with DFT data

From: Developing an interatomic potential for martensitic phase transformations in zirconium by machine learning

Structure

C11

C12

C13

C33

C44

α (ML)

143.4

72.3

65.3

158.0

28.7

α (DFT)

156

61.0

62.0

166

26.0

β (ML)

87.3

111.8

―

―

36.1

β (DFT)

84.2

91.4

―

―

32.3

ω (ML)

152.1

71.0

57.4

179.4

28.3

ω (DFT)

161.7

72.6

53.5

195.6

33.7

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