2018
DOI: 10.1016/j.commatsci.2017.12.021
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DFT calculation for stability and strength of iron borides

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Cited by 3 publications
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“…In this paper, Density Functional Theory (DFT) method [21][22][23] of quantum chemistry is used to calculate the structures of the reactants, transition states, intermediates, and products at the B3LYP/6-31G level. For structural optimization calculations, the structures are constructed and adjusted by using the Gaussian view.…”
Section: Computationalmentioning
confidence: 99%
“…In this paper, Density Functional Theory (DFT) method [21][22][23] of quantum chemistry is used to calculate the structures of the reactants, transition states, intermediates, and products at the B3LYP/6-31G level. For structural optimization calculations, the structures are constructed and adjusted by using the Gaussian view.…”
Section: Computationalmentioning
confidence: 99%