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

I. G. Batyrev; S. P. Coleman; J. A. Ciezak-Jenkins; E. Stavrou; J. M. Zaug

doi:10.1557/adv.2018.277

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

I. G. Batyrev, S. P. Coleman, J. A. Ciezak-Jenkins, E. Stavrou, J. M. Zaug

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

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.

Original language	English
Pages (from-to)	499-504
Number of pages	6
Journal	MRS Advances
Volume	3
Issue number	8-9
DOIs	https://doi.org/10.1557/adv.2018.277
State	Published - 2018
Externally published	Yes

Keywords

crystallographic structure
elastic properties
x-ray diffraction (XRD)

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

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.",

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author = "Batyrev, {I. G.} and Coleman, {S. P.} and Ciezak-Jenkins, {J. A.} and E. Stavrou and Zaug, {J. M.}",

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year = "2018",

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AU - Batyrev, I. G.

AU - Coleman, S. P.

AU - Ciezak-Jenkins, J. A.

AU - Stavrou, E.

AU - Zaug, J. M.

PY - 2018

Y1 - 2018

N2 - 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.

AB - 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.

KW - crystallographic structure

KW - elastic properties

KW - x-ray diffraction (XRD)

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DO - 10.1557/adv.2018.277

M3 - 文章

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

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Keywords

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