Elemental and layer based analysis of optical properties: A new technique applied to four MAX-phases

Weigand, Alysse; Rulis, Paul

doi:10.1016/j.commatsci.2024.113393

Title: Elemental and layer based analysis of optical properties: A new technique applied to four MAX-phases

Journal Article · 24 September 2024 · Computational Materials Science

DOI: https://doi.org/10.1016/j.commatsci.2024.113393 · OSTI ID:2461595

^[1]; Rulis, Paul ^[1]

Univ. of Missouri, Kansas City, MO (United States)

Here we present here a novel technique to calculate partial contributions to the optical properties by atoms, elements, and layers. Following the same methodology as the calculation of the partial density of states from the density of states, we have decomposed the optical properties into the partial optical properties. Using this technique the differences of elemental resolved optical properties as well as layer-resolved optical properties are displayed for both the 211 and 312 phases of TiSiC and TiAlC MAX-phase materials.

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Research Organization:: Kansas City Nuclear Security Campus (KCNSC), Kansas City, MO (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0002839

OSTI ID:: 2461595

Report Number(s):: NSC-614-6444

Journal Information:: Computational Materials Science, Journal Name: Computational Materials Science Vol. 246; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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