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First Principles Determination of the Effects of Phosphorus and Boron on Iron Grain Boundary Cohesion
Abstract
Toward an electronic level understanding of intergranular embrittlement and its control in steels, the effects of phosphorus and boron impurities on the energy and electronic properties of both an iron grain boundary and its corresponding intergranular fracture surface are investigated by the local density full potential augmented plane wave method. When structural relaxations are taken into account, the calculated energy difference of phosphorus in the two environments is consistent with its measured embrittlement potency. In contrast to the nonhybridized interaction of iron and phosphorus, iron-boron hybridization permits covalent bonding normal to the boundary contributing to cohesion enhancement. Insights into bonding behavior offer the potential for new directions in alloy composition for improvement of grain boundary-sensitive properties.
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Cited by
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From DFT to machine learning: recent approaches to materials science–a review
Schleder, G. R., Padilha, A. C. M., Acosta, C. M., Costa, M., & Fazzio, A. (2019) · Journal of Physics: Materials · doi:10.1088/2515-7639/ab084b · Cited by 852
Applications of Phosphorene and Black Phosphorus in Energy Conversion and Storage Devices
Pang, J., Bachmatiuk, A., Yin, Y., Trzebicka, B., Zhao, L., Fu, L., Mendes, R. G., Gemming, T., Liu, Z., & Rummeli, M. H. (2018) · Advanced Energy Materials · doi:10.1002/aenm.201702093 · Cited by 518
Metadata
- Authors
- Wu, R., Freeman, A. J., & Olson, G. B.
- Venue
- Science
- Published
- 1994-07-15
- Volume
- 265
- Issue
- 5170
- Pages
- 376-380
- ISSN
- 0036-8075 (ISSN-L)
- 1095-9203
- OpenAlex
- W2075839910
- Cited by
- 370
- References
- 0
- FWCI
- 4.37
- Type
- journal article
- Language
- en
- Open access
- closed
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- Wu, R., Freeman, A. J., & Olson, G. B. (1994). First Principles Determination of the Effects of Phosphorus and Boron on Iron Grain Boundary Cohesion. Science. https://doi.org/10.1126/science.265.5170.376
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