Amorphous silicon-boron-nitride networks

Jihong Al-Ghalith, Traian Dumitrica

Research output: Chapter in Book/Report/Conference proceedingChapter


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
Number of pages13
StatePublished - 2018

Publication series

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

Bibliographical note

Publisher Copyright:
© 2018, The Author(s).


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