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Structure, Elastic Constants and XRD Spectra of Extended Solids under High Pressure

Published online by Cambridge University Press:  06 March 2018

I.G. Batyrev ,
S.P. Coleman ,
J.A. Ciezak-Jenkins ,
E. Stavrou  and
J.M. Zaug
I.G. Batyrev*
Affiliation:
US Army Research Laboratory, Aberdeen Proving Ground, MD21005
S.P. Coleman
Affiliation:
US Army Research Laboratory, Aberdeen Proving Ground, MD21005
J.A. Ciezak-Jenkins
Affiliation:
US Army Research Laboratory, Aberdeen Proving Ground, MD21005
E. Stavrou
Affiliation:
Lawrence Livermore National Laboratory, 7000 East Ave, Livermore, CA94550
J.M. Zaug
Affiliation:
Lawrence Livermore National Laboratory, 7000 East Ave, Livermore, CA94550
*
a)(Email: [email protected])
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Abstract

We present results of evolutionary simulations based on density functional calculations of a potentially new type of energetic materials called extended solids: P-N and N-H. High-density structures with covalent bonds generated using variable and fixed concentration methods were analysed in terms of thermo-dynamical stability and agreement with experimental X-ray diffraction (XRD) spectra. X-ray diffraction spectra were calculated using a virtual diffraction algorithm that computes kinematic diffraction intensity in three-dimensional reciprocal space before being reduced to a two-theta line profile. Calculated XRD patterns were used to search for the structure of extended solids present at experimental pressures by optimizing data according to experimental XRD peak position, peak intensity and theoretically calculated enthalpy. Elastic constants has been calculated for thermodynamically stable structures of P-N system.

Keywords

elastic propertiesx-ray diffraction (XRD)crystallographic structure
Type
Articles
Information
MRS Advances , Volume 3 , Issue 8-9: Theory, Characterization and Modeling , 2018 , pp. 499 - 504
Copyright
Copyright © Materials Research Society 2018 

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References

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