First-principles high-pressure unreacted equation of state and heat of formation of crystal 2,6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105)

M. Riad Manaa; I-Feng W. Kuo; Laurence E. Fried

doi:10.1063/1.4891933

First-principles high-pressure unreacted equation of state and heat of formation of crystal 2,6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105)

The Journal of Chemical Physics ◽

10.1063/1.4891933 ◽

2014 ◽

Vol 141 (6) ◽

pp. 064702 ◽

Cited By ~ 17

Author(s):

M. Riad Manaa ◽

I-Feng W. Kuo ◽

Laurence E. Fried

Keyword(s):

High Pressure ◽

Equation Of State ◽

First Principles ◽

Heat Of Formation

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Lattice parameters and equation of state of Cd and Hg at high pressure: A first-principles investigation

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2015.11.012 ◽

2016 ◽

Vol 90 ◽

pp. 93-99 ◽

Cited By ~ 1

Author(s):

Vinayak Mishra ◽

Jyoti Gyanchandani ◽

Shashank Chaturvedi

Keyword(s):

High Pressure ◽

Equation Of State ◽

First Principles ◽

Lattice Parameters

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The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.4932683 ◽

2015 ◽

Vol 143 (14) ◽

pp. 144506 ◽

Cited By ~ 23

Author(s):

Elissaios Stavrou ◽

M. Riad Manaa ◽

Joseph M. Zaug ◽

I-Feng W. Kuo ◽

Philip F. Pagoria ◽

...

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Equation Of State ◽

Molecular Dynamics Simulations ◽

First Principles ◽

X Ray Diffraction ◽

X Ray ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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High Pressure & High Temperature Equation of State and Magnetic Phase Transitions of Hematite from First Principles

10.1063/1.2263287 ◽

2006 ◽

Author(s):

X. Lu

Keyword(s):

High Pressure ◽

Phase Transitions ◽

High Temperature ◽

Equation Of State ◽

First Principles ◽

Magnetic Phase ◽

Magnetic Phase Transitions ◽

High Pressure High Temperature ◽

Temperature Equation

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High pressure equation of state for molten CaCO3 from first principles simulations

Chinese Journal of Geochemistry ◽

10.1007/s11631-015-0036-8 ◽

2015 ◽

Vol 34 (1) ◽

pp. 13-20 ◽

Cited By ~ 10

Author(s):

Zhigang Zhang ◽

Zairong Liu

Keyword(s):

High Pressure ◽

Equation Of State ◽

First Principles ◽

Pressure Equation

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Effects of the vacancy point-defect on the refractive index and equation of state (EOS) of LiF at high pressure: A first principles investigation

Physica B Condensed Matter ◽

10.1016/j.physb.2011.11.060 ◽

2012 ◽

Vol 407 (4) ◽

pp. 694-697 ◽

Cited By ~ 3

Author(s):

L. He ◽

M.J. Tang ◽

J. Yin ◽

X.M. Zhou ◽

W.J. Zhu ◽

...

Keyword(s):

High Pressure ◽

Refractive Index ◽

Equation Of State ◽

Point Defect ◽

First Principles

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First-principles calculations for structure and equation of state of MgB2 at high pressure

Physica B Condensed Matter ◽

10.1016/j.physb.2005.09.025 ◽

2005 ◽

Vol 370 (1-4) ◽

pp. 281-286 ◽

Cited By ~ 5

Author(s):

Xiang-Rong Chen ◽

Hai-Yan Wang ◽

Yan Cheng ◽

Yan-Jun Hao

Keyword(s):

High Pressure ◽

Equation Of State ◽

First Principles ◽

First Principles Calculations

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Equation of state (EOS) and collapse of magnetism in iron-rich meteorites at high pressure by first-principles calculations

Physics of The Earth and Planetary Interiors ◽

10.1016/j.pepi.2010.07.012 ◽

2010 ◽

Vol 182 (3-4) ◽

pp. 175-178 ◽

Cited By ~ 3

Author(s):

J. Nisar ◽

R. Ahuja

Keyword(s):

High Pressure ◽

Equation Of State ◽

First Principles ◽

First Principles Calculations

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High pressure core electron spectroscopy in 111 Fe-based superconducting materials: A first principles study

Computational Materials Science ◽

10.1016/j.commatsci.2021.110316 ◽

2021 ◽

Vol 192 ◽

pp. 110316

Author(s):

Soumyadeep Ghosh ◽

Haranath Ghosh

Keyword(s):

High Pressure ◽

First Principles ◽

Electron Spectroscopy ◽

Superconducting Materials ◽

Core Electron ◽

First Principles Study

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First-principles study of high-pressure structural stability and mechanical properties of Ni2B

Computational Materials Science ◽

10.1016/j.commatsci.2021.110465 ◽

2021 ◽

Vol 194 ◽

pp. 110465

Author(s):

Menglong Wang ◽

Jialing Xie ◽

Keying Xue ◽

Lingxia Li

Keyword(s):

Mechanical Properties ◽

High Pressure ◽

Structural Stability ◽

First Principles ◽

First Principles Study

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Role of dislocations in the bcc-hcp transition under high pressure: A first-principles approach in beryllium

Physical Review Materials ◽

10.1103/physrevmaterials.4.063609 ◽

2020 ◽

Vol 4 (6) ◽

Author(s):

Vanessa Riffet ◽

Bernard Amadon ◽

Nicolas Bruzy ◽

Christophe Denoual

Keyword(s):

High Pressure ◽

First Principles

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