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Density Functional Theory (DFT) calculations to model hydrogen-tramp element co-segregation at grain boundaries and phase boundaries Perform DFT to obtain atomistic insights into how tramp elements interact
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compositionally complex circular steels. As a PhD researcher, you will: Perform Density Functional Theory (DFT) calculations to model hydrogen-tramp element co-segregation at grain boundaries and phase boundaries
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for molecular magnetic materials lags behind these experimental breakthroughs. DFT fails to capture strong correlation, while wave function-based methods are computationally prohibitive for strongly-correlated
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