Amorphous silicon-boron-nitride networks

Jihong Ma, Traian Dumitrica

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

In recent years, atomistic simulations are assuming a guiding role in the effort of optimizing the properties of advanced coating materials (Lawson et al., J Appl Phys 110:083507, 2011; Kindlund et al., APL Mater 1:042104, 2013; Tang et al., J Phys Chem C 119:24649–24656, 2015; Zhang et al., Surf Coat Technol 277:136–143, 2015; Ni et al., Appl Phys Lett 107:031603, 2015). In amorphous Silicon-Boron-Nitride networks (a-Si-B-N), understanding the role played by composition is of great importance for the future design of this new material. So far, a-Si-B-N structures have been explored to understand the impact of the BN:Si3N4 ratio onto mechanical properties (Tang et al., Chem Eur J 16:6458–6462, 2010; Schön et al., Process Appl Ceram 5:49–61, 2011; Griebel and Hamaekers, Comput Mater Sci 39:502–517, 2007; Ge et al., Adv Appl Ceram 113:367–371, 2014). Using classical molecular dynamics (MD) simulations, Griebel and Hamaekers (Comput Mater Sci 39:502–517, 2007) derived strain-stress curves of selected a-Si3BN5, a-Si3B2N6, and a-Si3B3N7 models and found that increasing the B content increases Young’s modulus. In this chapter, we extend the scope of the previous studies by revealing how composition and structure might influence a combination of properties desirable for coating applications. Using a combination of atomistic numerical methods, we screen a library of low enthalpy a-Si-B-N networks (a-Si3BN5, a-Si3B3N7, and a-Si3B9N13) to predict from extensive atomistic simulations the thermal conductivity (κ) and mechanical stiffness with different BN contents.

Original languageEnglish (US)
Title of host publicationSpringerBriefs in Applied Sciences and Technology
PublisherSpringer- Verlag
Pages41-53
Number of pages13
Edition9783319738819
DOIs
StatePublished - Jan 1 2018

Publication series

NameSpringerBriefs in Applied Sciences and Technology
Number9783319738819
ISSN (Print)2191-530X
ISSN (Electronic)2191-5318

Fingerprint

Silicon Nitride
Amorphous Silicon
Atomistic Simulation
Boron nitride
Amorphous silicon
Coating
Mothers
Coatings
Young's Modulus
Stress-strain curves
Thermal Conductivity
Chemical analysis
Molecular Dynamics Simulation
Mechanical Properties
Molecular dynamics
Enthalpy
Thermal conductivity
Numerical methods
Stiffness
Elastic Modulus

Cite this

Ma, J., & Dumitrica, T. (2018). Amorphous silicon-boron-nitride networks. In SpringerBriefs in Applied Sciences and Technology (9783319738819 ed., pp. 41-53). (SpringerBriefs in Applied Sciences and Technology; No. 9783319738819). Springer- Verlag. https://doi.org/10.1007/978-3-319-73882-6_4

Amorphous silicon-boron-nitride networks. / Ma, Jihong; Dumitrica, Traian.

SpringerBriefs in Applied Sciences and Technology. 9783319738819. ed. Springer- Verlag, 2018. p. 41-53 (SpringerBriefs in Applied Sciences and Technology; No. 9783319738819).

Research output: Chapter in Book/Report/Conference proceedingChapter

Ma, J & Dumitrica, T 2018, Amorphous silicon-boron-nitride networks. in SpringerBriefs in Applied Sciences and Technology. 9783319738819 edn, SpringerBriefs in Applied Sciences and Technology, no. 9783319738819, Springer- Verlag, pp. 41-53. https://doi.org/10.1007/978-3-319-73882-6_4
Ma J, Dumitrica T. Amorphous silicon-boron-nitride networks. In SpringerBriefs in Applied Sciences and Technology. 9783319738819 ed. Springer- Verlag. 2018. p. 41-53. (SpringerBriefs in Applied Sciences and Technology; 9783319738819). https://doi.org/10.1007/978-3-319-73882-6_4
Ma, Jihong ; Dumitrica, Traian. / Amorphous silicon-boron-nitride networks. SpringerBriefs in Applied Sciences and Technology. 9783319738819. ed. Springer- Verlag, 2018. pp. 41-53 (SpringerBriefs in Applied Sciences and Technology; 9783319738819).
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