High pressure behaviour and elastic properties of a dense inorganic–organic framework

2016 ◽  
Vol 45 (10) ◽  
pp. 4303-4308 ◽  
Author(s):  
Guoqiang Feng ◽  
Xingxing Jiang ◽  
Wenjuan Wei ◽  
Pifu Gong ◽  
Lei Kang ◽  
...  
Keyword(s):  
High Pressure ◽  
Elastic Properties ◽  
Powder Diffraction ◽  
First Principles ◽  
First Principles Calculations ◽  
Shear Moduli ◽  
X Ray ◽  
Young’S Moduli ◽  
Poisson's Ratios ◽  
Organic Framework

The hydrostatic behaviour of a cubic dense inorganic–organic framework [DABCOH22+][K(ClO4)3] has been systematically studied via high-pressure synchrotron X-ray powder diffraction. Further first principles calculations of full elastic tensors give full mapping of the Young's moduli, shear moduli and Poisson's ratios of this material.

scholarly journals Crystal Structures of Al2Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases

Metals ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1037 ◽  
Author(s):  
Sai Wang ◽  
Changzeng Fan
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Single Crystal ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structural Relationships ◽  
Al2cu Phase ◽  
High Pressure Sintering

When processing single crystal X-ray diffraction datasets for twins of Al2Cu sample synthesized by the high-pressure sintering (HPS) method, we have clarified why the crystal structure of Al2Cu was incorrectly solved about a century ago. The structural relationships between all existing Al2Cu phases, including the Owen-, θ-, θ’-, and Ω-Al2Cu phases, were investigated and established based on a proposed pseudo Al2Cu phase. Two potential phases have been built up by adjusting the packing sequences of A/B layers of Al atoms that were inherent in all existing Al2Cu phases. The mechanical, thermal, and dynamical stability of two such novel phases and their electronic properties were investigated by first-principles calculations.

Elastic Properties of Tricalcium Aluminate from High-Pressure Experiments and First-Principles Calculations

2012 ◽  
Vol 95 (9) ◽  
pp. 2972-2978 ◽  
Author(s):  
Juhyuk Moon ◽  
Seyoon Yoon ◽  
Renata M. Wentzcovitch ◽  
Simon M. Clark ◽  
Paulo J.M. Monteiro
Keyword(s):  
High Pressure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Tricalcium Aluminate

First-principles study on the structural, elastic and electronic properties of the four Si3Sb4 compounds

2019 ◽  
Vol 33 (05) ◽  
pp. 1950047
Author(s):  
Ruike Yang ◽  
Bao Chai ◽  
Qun Wei ◽  
Minhua Xue ◽  
Ye Zhou
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Phonon Dispersion ◽  
Elastic Anisotropy ◽  
Functional Theory ◽  
Shear Moduli ◽  
Young’S Moduli ◽  
Poisson's Ratios ◽  
Poisson’S Ratios

For novel [Formula: see text]-Si3Sb4, pseudocubic-Si3Sb4, cubic-Si3Sb4 and [Formula: see text]-Si3Sb4, the structural, elastic and electronic properties are investigated using first-principles density functional theory (DFT). The elastic constants and phonon dispersion spectra show that they are mechanically and dynamically stable. The bulk moduli, shear moduli, Young’s moduli, Poisson’s ratios and Pugh ratios for the four compounds have been calculated. The bulk moduli indicate that the bond strength of [Formula: see text]-Si3Sb4 is stronger than others. The values of the Poisson’s ratios and Pugh ratios show that pseudocubic-Si3Sb4 is the stiffest among the four Si3Sb4 compounds. Tetragonal Si3Sb4 are more brittle than cubic Si3Sb4. For the four Si3Sb4 compounds, the elastic anisotropies are analyzed via the anisotropic indexes and the 3D surface constructions. The [Formula: see text]-Si3Sb4 elastic anisotropy is stronger than others and the [Formula: see text]-Si3Sb4 is weaker than others. The calculated band structures show that they exhibit metallic features. The results of their TDOS show that there are many similarities. The peaks of TDOS are derived from the contributions of Si “s”, Si “p”, Sb “s” and Sb “p” states.

High-Pressure Elastic Properties of Polycyclic Aromatic Hydrocarbons Obtained by First-Principles Calculations

2019 ◽  
Vol 57 (5) ◽  
pp. 499-508
Author(s):  
K. D. Litasov ◽  
T. M. Inerbaev ◽  
F. U. Abuova ◽  
A. D. Chanyshev ◽  
A. K. Dauletbekova ◽  
...  
Keyword(s):  
High Pressure ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Elastic Properties ◽  
Aromatic Hydrocarbons ◽  
First Principles ◽  
First Principles Calculations ◽  
Polycyclic Aromatic

First-Principles Study on Elastic Properties of AlN

2013 ◽  
Vol 821-822 ◽  
pp. 841-844 ◽  
Author(s):  
Xin Tan ◽  
Zhen Yang Xin ◽  
Xue Jie Liu ◽  
Qing Ge Mu
Keyword(s):  
Elastic Properties ◽  
Brittle Material ◽  
First Principles ◽  
Elastic Anisotropy ◽  
Three Dimensional ◽  
Elastic Stiffness ◽  
Wurtzite Structure ◽  
Shear Moduli ◽  
Young’S Moduli ◽  
Zinc Blende

Structural and elastic properties of AlN are investigated by using First-principles. Both of wurtzite and zinc-blende structures are investigated, respectively. The bulk moduli of the wurtzite structure and zinc blende AlN are 194.2GPa and 187GPa, which obtained by the elastic stiffness constants respectively. Shear moduli are 136GPa and 124GPa. Young's moduli are 331GPa and 305GPa. Poisson's ratio and Pugh criterion suggests that both of them are brittle material. The brittleness of wurtzite AlN is higher than that of zinc-blende AlN. The elastic anisotropy of the bulk moduli and shear moduli were discussed. Three-dimensional anisotropic of the young's modulus were analyzed.

Study of Phase Transformation in BaTe2O6 by in Situ High-Pressure X-ray Diffraction, Raman Spectroscopy, and First-Principles Calculations

2015 ◽  
Vol 55 (1) ◽  
pp. 227-238 ◽  
Author(s):  
K. K. Mishra ◽  
S. Nagabhusan Achary ◽  
Sharat Chandra ◽  
T. R. Ravindran ◽  
K. K. Pandey ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
High Pressure ◽  
Phase Transformation ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals First-principles calculations of structural, electronic, magnetic and elastic properties of Mo 2 FeB 2 under high pressure

2018 ◽  
Vol 5 (7) ◽  
pp. 172247
Author(s):  
Bin Wang ◽  
Benyuan Ma ◽  
Wei Song ◽  
Zhe Fu ◽  
Zhansheng Lu
Keyword(s):  
Heat Capacity ◽  
High Pressure ◽  
Elastic Properties ◽  
First Principles ◽  
Dynamic Properties ◽  
Magnetic Moments ◽  
Debye Model ◽  
Ferromagnetic Phase ◽  
First Principles Calculations ◽  
Anisotropy Index

The structural, electronic, magnetic and elastic properties of Mo 2 FeB 2 under high pressure have been investigated with first-principles calculations. Furthermore, the thermal dynamic properties of Mo 2 FeB 2 were also studied with the quasi-harmonic Debye model. The volume of Mo 2 FeB 2 decreases with the increase in pressure. Using the analysis of the density of the states, atom population and Mulliken overlap population, it is observed that as the pressure increases, the B–B bonds are strengthened and the B–Mo covalency decreases. Moreover, for all pressures, Mo 2 FeB 2 is detected in the anti-ferromagnetic phase and the magnetic moments decrease with the increase in pressure. The calculated bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal anisotropy index all increase with the increase in pressure. From thermal expansion coefficient analysis, it is found that Mo 2 FeB 2 shows good volume invariance under high pressure and temperature. The examination of the dependence of heat capacity on the temperature and pressure shows that heat capacity is more sensitive to temperature than to pressure.

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