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Fang, C.M. (author), Sluiter, M.H.F. (author), Van Huis, M.A. (author), Zandbergen, H.W. (author)
First-principles calculations have been performed for a variety of Ni3X (X = C, N) phases, as well as for NiXy (y = 0 to 1/3) solid solutions to clarify the persistent controversy regarding its magnetic state. The calculations show that the solid solution phases based on hexagonal-close-packed (hcp or ?-) Ni have relatively high stability for X...
journal article 2012
Fang, C.M. (author), Sluiter, M.H.F. (author), Van Huis, M.A. (author), Ande, C.K. (author), Zandbergen, H.W. (author)
A long-standing challenge in physics is to understand why cementite is the predominant carbide in steel. Here we show that the prevalent formation of cementite can be explained only by considering its stability at elevated temperature. A systematic highly accurate quantum mechanical study was conducted on the stability of binary iron carbides....
journal article 2010
Van Huis, M.A. (author), Sluiter, M.H.F. (author), Chen, J.H. (author), Zandbergen, H.W. (author)
journal article 2007