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First-Principles Calculation

  • Wai-Yim ChingEmail author
Chapter
Part of the Springer Handbooks book series (SHB)

Abstract

This chapter describes the application of first-principles calculation to investigate the structure and properties of different classes of glasses. These include insulating glasses, three types of metallic glasses, and an example of an amorphous metal–organic framework as an emerging hybrid organic glass. First-principles calculation differs from the more popular molecular dynamics simulation and can provide more in-depth information on interatomic interactions. In many highly complex multicomponent glass systems, ab initio calculation may be the only viable method for realistic modeling. Here it is demonstrated that first-principles calculation is best accomplished by a combination of methods with different strengths and advantages. We introduce the novel concept of using total bond order density as a single quantum mechanical metric to assess the strength and cohesion in different types of glasses by providing some provocative examples of the limitations and inadequacy in current theory for structure characterization of glasses. The chapter also highlights some urgent areas in glass research where first-principles calculations could play a more critical role.

Notes

Acknowledgements

I would like to acknowledge the contributions of many collaborators including the current and past graduate students, postdoctoral fellows and visiting scientists of the Electronic Structure Group at the University of Missouri-Kansas City; Professors Paul Rulis, R. Sakidja and Neng Li, Dr. Chamila Dharmawardhana, Dr. Sitaram Aryal, Ms. P. Adhikari, Mr. K. Baral and Dr. B. Walker. Special thanks go to Mr. Baral for making several figures and tables, and for careful checking of the references. I also thank many past and present collaborators on glasses started more than 40 years ago. This work has been supported in the past by DOE and NSF grants. Computational resources have been provided by the National Energy Research Scientific Computing Center supported by the DOE under contract no. DE-AC03-76SF00098 and by the University of Missouri Research Computing Support Services (RCSS).

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© Springer Nature Switzerland AG 2019

Authors and Affiliations

  1. 1.Dept. of Physics & AstronomyUniversity of Missouri – Kansas CityKansas City, MOUSA

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