First-principles calculations of the structural and dynamic properties, and the equation of state of crystalline iodine oxides I2O4, I2O5, and I2O6

2011 ◽  
Vol 134 (20) ◽  
pp. 204501 ◽  
Author(s):  
Zhongqing Wu ◽  
Rajiv K. Kalia ◽  
Aiichiro Nakano ◽  
Priya Vashishta
Keyword(s):  
Equation Of State ◽  
First Principles ◽  
Dynamic Properties ◽  
First Principles Calculations ◽  
Iodine Oxides

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.

Thermal equation of state of solid naphthalene to 13 GPa and 773 K: In situ X-ray diffraction study and first principles calculations

2014 ◽  
Vol 140 (16) ◽  
pp. 164508 ◽  
Author(s):  
Anna Y. Likhacheva ◽  
Sergey V. Rashchenko ◽  
Artem D. Chanyshev ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov ◽  
...  
Keyword(s):  
Equation Of State ◽  
Diffraction Study ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
Thermal Equation ◽  
X Ray ◽  
Thermal Equation Of State

Phase stability, electronic structure and equation of state of cubic TcN from first-principles calculations

2016 ◽  
Vol 380 (38) ◽  
pp. 3144-3148 ◽  
Author(s):  
T. Song ◽  
Q. Ma ◽  
X.W. Sun ◽  
Z.J. Liu ◽  
Z.J. Fu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Equation Of State ◽  
Phase Stability ◽  
First Principles ◽  
First Principles Calculations

scholarly journals First-Principles Calculations of Shocked Fluid Helium in Partially Ionized Region

2012 ◽  
Vol 12 (4) ◽  
pp. 1121-1128 ◽  
Author(s):  
Cong Wang ◽  
Xian-Tu He ◽  
Ping Zhang
Keyword(s):  
Equation Of State ◽  
First Principles ◽  
Calculated Data ◽  
Molecular Dynamic Simulations ◽  
First Principles Calculations ◽  
Dynamic Simulations ◽  
Gas Gun ◽  
Atomic Ionization ◽  
Simulation Results ◽  
Good Agreement

AbstractQuantum molecular dynamic simulations have been employed to study the equation of state (EOS) of fluid helium under shock compressions. The principal Hugoniot is determined from EOS, where corrections from atomic ionization are added onto the calculated data. Our simulation results indicate that principal Hugoniot shows good agreement with gas gun and laser driven experiments, and maximum compression ratio of 5.16 is reached at 106 GPa.

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

2005 ◽  
Vol 370 (1-4) ◽  
pp. 281-286 ◽  
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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