Relationship between Atomic Structure, Composition, and Dielectric Constant in Zr-SiO2 Glasses
| Autor: | Hegoi Manzano, Jon López-Zorrilla, Andre Ivanov, S. Arash Sheikholeslam, Saamaan Pourtavakoli |
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| Rok vydání: | 2021 |
| Předmět: |
Work (thermodynamics)
Materials science Silica glass Semiconductor technology General Chemical Engineering 02 engineering and technology Dielectric algorithms 01 natural sciences deposition Article Molecular dynamics 0103 physical sciences 010306 general physics QD1-999 Static dielectric constant diffusion General Chemistry Material Design dynamics 021001 nanoscience & nanotechnology Engineering physics total energies reaxff Chemistry CMOS reactive force-field set model chemistry simulations 0210 nano-technology optimization |
| Zdroj: | Addi. Archivo Digital para la Docencia y la Investigación instname ACS Omega ACS Omega, Vol 6, Iss 43, Pp 28561-28568 (2021) |
| Popis: | [EN]Computational methods, or computer-aided material design (CAMD), used for the analysis and design of materials have a relatively long history. However, the applicability of CAMD has been limited by the scales of computational resources generally available in the past. The surge in computational power seen in recent years is enabling the applicability of CAMD to unprecedented levels. Here, we focus on the CAMD for materials critical for the continued advancement of the complementary metal oxide semiconductor (CMOS) semiconductor technology. In particular, we apply CAMD to the engineering of high-permittivity dielectric materials. We developed a Reax forcefield that includes Si, O, Zr, and H. We used this forcefield in a series of simulations to compute the static dielectric constant of silica glasses for low Zr concentration using a classical molecular dynamics approach. Our results are compared against experimental values. Not only does our work reveal numerical estimations on ZrO2-doped silica dielectrics, it also provides a foundation and demonstration of how CAMD can enable the engineering of materials of critical importance for advanced CMOS technology nodes. This research was enabled in part by support provided by Compute Canada (www.computecanada.ca). Computations were performed on the Niagara supercomputer at the SciNet HPC Consortium. SciNet is funded by the Canada Foundation for Innovation, the Government of Ontario, Ontario Research Fund.Research Excellence, and the University of Toronto. |
| Databáze: | OpenAIRE |
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