High-pressure behavior of crystalline FOX-7 by density functional theory calculations

2008 ◽  
Vol 42 (4) ◽  
pp. 698-703 ◽  
Author(s):  
Jijun Zhao ◽  
Hong Liu
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Pressure Behavior

A high-pressure study of HfC and nano-crystalline TiC by X-ray diffraction and density functional theory calculations

2020 ◽  
Vol 34 (34) ◽  
pp. 2050393
Author(s):  
Lun Xiong ◽  
Bin Li ◽  
Bi Liang ◽  
Jinxia Zhu ◽  
Hong Yi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Bulk Modulus ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Xrd Analysis ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Nano Crystalline

The equation of state (EOS) of HfC and nanosized TiC at high pressure has been studied by means of synchrotron radiation X-ray diffraction (XRD) in a diamond anvil cell (DAC) at ambient temperature, and density functional theory (DFT) calculations. XRD analysis showed that the cubic structure of HfC and nanosized TiC maintained to the maximum pressures. The XRD data yield a bulk modulus [Formula: see text] GPa with [Formula: see text] of HfC. In addition, the bulk modulus of nanosized TiC derived from XRD data is [Formula: see text] GPa with [Formula: see text].

scholarly journals Novel superconducting structures of BH2 under high pressure

2019 ◽  
Vol 21 (10) ◽  
pp. 5466-5473 ◽  
Author(s):  
Wen-Hua Yang ◽  
Wen-Cai Lu ◽  
Shan-Dong Li ◽  
Xu-Yan Xue ◽  
Qing-Jun Zang ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
High Pressure ◽  
Crystal Structures ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Genetic Algorithm Method

The high-pressure crystal structures and superconductivity of BH2 were studied using the genetic algorithm method combined with first-principles density functional theory calculations.

Pressure-induced chemical decomposition of copper orthovanadate (α-Cu3V2O8)

2021 ◽  
Author(s):  
Daniel Diaz-Anichtchenko ◽  
Robin Turnbull ◽  
Enrico Bandiello ◽  
Simone Anzellini ◽  
Srungarpu N. Achary ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Theoretical Density ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Chemical Decomposition ◽  
X Ray ◽  
Pressure Stability

The high pressure stability of α-Cu3V2O8 has been investigated via complementary high pressure synchrotron X-ray diffraction experiments and theoretical density functional theory calculations. The results of both experiment and theory...

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