Data-driven sensitivity analysis in a total-reflection high-energy positron diffraction (TRHEPD) experiment of the Si$_4$O$_5$N$_3$ / 6H-SiC (0001)-($\sqrt{3} \times \sqrt{3}$) R30$^\circ$

8 Mar 2021  ·  Takeo Hoshi, Daishiro Sakata, Shotaro Oie, Izumi Mochizuki, Satoru Tanaka, Toshio Hyodo, Koji Hukushima ·

The present article proposes a data analysis method for determining surface structures from experimental results, which consists of a non-linear optimization procedure and a sensitivity analysis. This method solves numerically the partial differential equation in the fully-dynamical quantum diffraction theory with many trial surface structures... In the sensitivity analysis, we focused on the experimental uncertainties and the variation over individual fitting parameters, which was analyzed by solving the eigenvalue problem of the variance-covariance matrix. A modern massively parallel supercomputer was used to complete the analysis within a moderate computational time. The sensitivity analysis provides a basis for the choice of variables in the data analysis for practical reliability. The significance of the present analysis method was demonstrated in the structure determination of a Si$_4$O$_5$N$_3$ / 6H-SiC(0001)-($\sqrt{3} \times \sqrt{3}$) R30$^\circ$ surface in a total-reflection high-energy positron diffraction (TRHEPD) experiment. read more

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Materials Science