Computational screening of organic polymer dielectrics for novel accelerator technologies

Journal Article · 18 June 2018 · Scientific Reports

DOI: https://doi.org/10.1038/s41598-018-27572-1 · OSTI ID:1457310

Pilania, Ghanshyam ^[1]; Weis, Eric ^[1]; Walker, Ethan M. ^[1]; Gilbertson, Robert D. ^[1]; Muenchausen, Ross E. ^[1]; Simakov, Evgenya I. ^[1]

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1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

The use of infrared lasers to power accelerating dielectric structures is a developing area of research. Within this technology, the choice of the dielectric material forming the accelerating structures, such as the photonic band gap (PBG) structures, is dictated by a range of interrelated factors including their dielectric and optical properties, amenability to photo-polymerization, thermochemical stability and other target performance metrics of the particle accelerator. In this direction, electronic structure theory aided computational screening and design of dielectric materials can play a key role in identifying potential candidate materials with the targeted functionalities to guide experimental synthetic efforts. In an attempt to systematically understand the role of chemistry in controlling the electronic structure and dielectric properties of organic polymeric materials, here we employ empirical screening and density functional theory (DFT) computations, as a part of our multi-step hierarchal screening strategy. Our DFT based analysis focused on the bandgap, dielectric permittivity, and frequency-dependent dielectric losses due to lattice absorption as key properties to down-select promising polymer motifs. In addition to the specific application of dielectric laser acceleration, the general methodology presented here is deemed to be valuable in the design of new insulators with an attractive combination of dielectric properties.

• Research Organization: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA); LANL Laboratory Directed Research and Development (LDRD) Program
• Grant/Contract Number: AC52-06NA25396
• OSTI ID: 1457310
• Report Number(s): LA-UR-18-20571
• Journal Information: Scientific Reports, Vol. 8; ISSN 2045-2322
• Publisher: Nature Publishing GroupCopyright Statement
• Country of Publication: United States
• Language: English