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A Computational Exploration Of The Scandate Cathode Surface, Shankar Miller-Murthy

Theses and Dissertations--Chemical and Materials Engineering

The exact surface configuration of scandate cathodes has been a point of contention for the materials community for a long time. Without proper understanding of it and the related structures and emission mechanisms, scandate cathodes remain patchy and unreliable emitters. Thus, density functional theory techniques were applied to various potential surface arrangements and found that there are several low-energy surfaces with low work functions that incorporate a scandium interlayer between tungsten and oxygen or otherwise have a scandium-on-tungsten structure. Furthermore, it was discovered that adding a monolayer of scandium directly to a tungsten surface is surprisingly favorable, thermodynamically. While none …