Atomistic fracture in bcc iron revealed by active learning of Gaussian approximation potential
Abstract The prediction of atomistic fracture mechanisms in body-centred cubic (bcc) iron is essential for understanding its semi-brittle nature. Existing atomistic simulations of the crack-tip under mode-I loading based on empirical interatomic potentials yield contradicting predictions and artific...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-12-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-023-01174-6 |