Abstract—The atomic arrangement and segregation behavior of Ti, Cr, and Y in Σ3 (111) grain boundary of vanadium was performed to illustrate by first-principle calculation. The analyses on the binding energies and geometric positions show that Cr atom is more stable than Ti or Y atom both in the bulk and grain boundary, and Y atom would push away the surrounding V atoms. The computations of segregation energies show that Cr/Y atom segregates at the grain boundary, while Ti atom prefers to stay in bulk V rather than in grain boundary. Furthermore, it is found that Ti/Y atom has a strong driving force to surface segregation. The grain boundary energies calculations and the work of separation and the electron properties show that the segregated Cr can strengthen the grain boundary, whereas segregated Y has the strong tendency to decrease crystallite size.
Index Terms—Grain boundary segregation, surface segregation, first-principles, vanadium alloys, alloying elements.
Shujuan Lee is with School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang 621010,PR China
Yong Yi and Peng Bee are with School of Materials Science and Engineering, Southwest University of Science and Technology and Joint Laboratory for Extreme Conditions Matter Properties, Mianyang 621010, PR China (e-mail: yiyong@swust.edu.cn).
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Cite: Shujuan Lee, Yong Yi, and Peng Bee, "First-Principles Study of Segregation Behavior of Cr/Ti/Y at Grain Boundary in Vanadium," International Journal of Materials, Mechanics and Manufacturing vol. 6, no. 1, pp. 31-36, 2018.
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