k Crystallographic and spectral equivalence of boron-carbide polymorphs

SCRIPTA MATERIALIA

卷:122

Article

Kunka, Cody¹  Awasthi, Amnaya¹  Subhash, Ghatu¹ 

[1] Univ Florida, Gainesville, FL 32611 USA

关键词: Boron carbide;    Raman spectra;    Crystallography;    Equivalence;    Density functional theory;   

DOI  :  10.1016/j.scriptamat.2016.05.010

来源: Elsevier

【 摘 要 】

The extraordinary properties of boron carbide originate from the collection of polymorphs that comprise fabricated samples. However, traditional nomenclature that differentiates and describes these crystal structures often restricts the ability to fully model variations in material properties and performance. To highlight and transcend these limitations, this study introduces a modified nomenclature and defines new groups of equivalent poly morphs based on quantum-mechanical simulations. Trends in lattice parameters, total energy, and Raman spectra are explained in terms of the unique covalent-bonding environments of boron-carbide polymorphs. (C) 2016 Elsevier Ltd. All rights reserved.

【 授权许可】

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