Table 1 Comparison of experimental values and simulation of mechanical properties of BCC Fe.

From: Rapid and accurate predictions of perfect and defective material properties in atomistic simulation using the power of 3D CNN-based trained artificial neural networks

 

Experimental

LAMMPS

\(C_{11}\) cubic

23039

224.988

\(C_{12}\) cubic

13840

137.623

\(C_{44}\) cubic

12140

120.027

Bulk modulus

16641

166.435

Shear modulus

77.541

79.728

Elasticity modulus

20041

206.252

Poisson ratio

0.29141

0.2934

Vacancy formation energy

\(1.7\pm 0.2\)42

1.69

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