High-pressure static and dynamic properties of theR3¯cphase of solid nitrogen

1986 ◽  
Vol 33 (12) ◽  
pp. 8615-8621 ◽  
Author(s):  
R. D. Etters ◽  
V. Chandrasekharan ◽  
E. Uzan ◽  
K. Kobashi
Keyword(s):  
High Pressure ◽  
Dynamic Properties ◽  
Solid Nitrogen

A high-pressure van der Waals compound in solid nitrogen-helium mixtures

Nature ◽  
1992 ◽  
Vol 358 (6381) ◽  
pp. 46-48 ◽  
Author(s):  
W. L. Vos ◽  
L. W. Finger ◽  
R. J. Hemley ◽  
J. Z. Hu ◽  
H. K. Mao ◽  
...  
Keyword(s):  
High Pressure ◽  
Van Der Waals ◽  
Helium Mixtures ◽  
Solid Nitrogen

scholarly journals Solubility of fluid helium in solid nitrogen at high pressure

1990 ◽  
Vol 64 (8) ◽  
pp. 898-901 ◽  
Author(s):  
Willem Vos ◽  
Jan Schouten
Keyword(s):  
High Pressure ◽  
Solid Nitrogen

Molecular dynamics study of solid nitrogen at high pressure

1981 ◽  
Vol 59 (4) ◽  
pp. 530-534 ◽  
Author(s):  
Michael L. Klein ◽  
D. Levesque ◽  
J.-J. Weis
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Room Temperature ◽  
Power Spectra ◽  
Dynamical Behaviour ◽  
Dynamical Structure ◽  
Structure And Dynamics ◽  
Solid Nitrogen ◽  
Rotational Motions ◽  
Real Solid

A molecular dynamics study has been carried out of the structure and dynamics of solid nitrogen in its high pressure, room temperature, plastic crystal phase: cubic Pm3n. We employed a system of 512 molecules interacting via atom–atom potentials. As in the real solid our simulated crystal is composed of two types of molecules whose dynamical behaviour is quite distinct. We present calculations of the power spectra associated with translational and rotational motions as well as the phonon response embodied in the dynamical structure factor S(Q, ω).

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.

Effects of the local anesthetic tetracaine on the structural and dynamic properties of lipids in model membranes: a high-pressure Fourier transform infrared study

Biochemistry ◽  
1988 ◽  
Vol 27 (16) ◽  
pp. 6086-6093 ◽  
Author(s):  
Michele Auger ◽  
Harold C. Jarrell ◽  
Ian C. P. Smith ◽  
David J. Siminovitch ◽  
Henry H. Mantsch ◽  
...  
Keyword(s):  
High Pressure ◽  
Fourier Transform ◽  
Local Anesthetic ◽  
Dynamic Properties ◽  
Fourier Transform Infrared ◽  
Model Membranes ◽  
Infrared Study

Structural optimization and physical properties of TcB3 and MoB3 at high-pressure: First-principles

2016 ◽  
Vol 30 (20) ◽  
pp. 1650131 ◽  
Author(s):  
Chun Ying ◽  
Xiaowan Bai ◽  
Yungang Du ◽  
Erjun Zhao ◽  
Lin Lin ◽  
...  
Keyword(s):  
High Pressure ◽  
First Principles ◽  
Density Functional ◽  
Dynamic Properties ◽  
Experimental Studies ◽  
Formation Enthalpy ◽  
High Hardness ◽  
Stable Phase ◽  
Ambient Conditions ◽  
Strong Hybridization

The thermodynamic, mechanical and dynamic properties of TcB3 and MoB3 are systematically investigated at high-pressure by first-principles within density functional theory (DFT). The calculated formation enthalpies are negative for TcB3 with considered structures under the pressure range from 0 to 100 GPa. Triboride hP4-TcB3 (i.e., TcB3 in hP4-OsB3 type structure) has the lowest formation enthalpy of −1.44 eV under ambient condition. The largest shear modulus of 240 GPa and smallest Poisson’s ratio of 0.20 for oP16-TcB3 are comparable to those of 267 GPa and 0.15 for ReB2. The calculated elastic constants show that MB3 (M=Tc and Mo) are mechanically stable at ambient conditions, except for mP8-MoB3. The estimated high hardness of 33.4 and 33.1 GPa for oP16-TcB3 and hP4-TcB3, respectively, are reported for the first time. The calculated lattice parameters for MoB3 are in good agreement with the previously theoretical and experimental studies. Below 13 GPa, hP16-MoB3 and hR24-MoB3 are thermodynamically more favorable than MoB3 in other structures. A pressure-induced phase transition is predicted at 13 GPa from hP16-MoB3 and hR24-MoB3 to hP4-MoB3. Above 13 GPa, hP4-MoB3 becomes the thermodynamically most stable phase among MoB3 in considered structures. All compounds with considered structures are metallic, and the electronic structures of MB3 are governed by a strong hybridization between M-4d and B-2p states. The strong and directional covalent bonding between M-4d and B-2p as well as the strong interlayer interactions of boron layers are correlated to the high hardness of 38.0 and 38.4 GPa for hP16-MoB3 and hR24-MoB3, respectively.

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