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1

Theoretical Predictions of Lattice Parameters and Mechanical Properties of Pentaerythritol Tetranitrate under the Temperature and Pressure by Molecular Dynamics Simulations

100%

Tan J. J., Hu C., Li Y., Ge N., Chen T., Ji G.

Acta Physica Polonica A

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2017

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vol. 131

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issue 2

318-323

EN

Molecular dynamics simulations with condensed-phase optimized molecular potentials for atomistic simulation studies force field are performed to investigate the structure, equation of state, and mechanical properties of high energetic material pentaerythritol tetranitrate. The equilibrium structural parameters, pressure-volume relationship and elastic constants at ambient conditions agree excellently with experiments. In addition, fitting the pressure-volume data to the Birch-Murnaghan or Murnaghan equation of state, the bulk modulus B₀ and its first pressure derivative B'₀ are obtained. Moreover, the elastic constants are calculated in the pressure range of 0-10 GPa at room temperature and in the temperature range of 200-400 K at the standard pressure, respectively. By the Voigt-Reuss-Hill approximation, the mechanical properties such as bulk modulus B, shear modulus G, and the Young modulus E are also obtained successfully. The predicted physical properties under temperature and pressure can provide powerful guidelines for the engineering application and further experimental investigations.

2

Study of solid-solution hardening in binary aluminium-based alloys

86%

Draissia M., Debili M.-Y.

Open Physics

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2005

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vol. 3

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issue 3

395-408

EN

Solid-solution formation in binary aluminium-based alloys is due essentially to the combined effects of the size and valence of solvent and solute atoms, as expected by the four Hume-Rothery rules. The lattice parameter of aluminium in the solid solution of the sputtered Al−Fe films is [Al-a (Å)=4.052−6.6×10−3Y]. The increasing and decreasing evolution of the lattice parameter of copper [Cu-a (Å)=3.612+1.8×10−3Z] and aluminium [Al-a (Å)=4.048−1.6×10−3X] in the sputtered Al-1.8 to 92.5 at. % Cu films is a result of the difference in size between the aluminium and copper atoms. The low solubility of copper in aluminium (<1.8 at % Cu) is due to the valences of solvent and solute atoms in contrast with other sputtered films prepared under similar conditions, such as Al−Mg (20 at. % Mg), Al−Ti (27 at. % Ti), Al−Cr (5at. % Cr) and Al−Fe (5.5 at. % Fe) where the solubility is due to the difference in size.

3

Structural and Electronic Properties of the BN, BP and BAs in the Different Phases of Zinc-Blende, NaCl and CsCl

86%

Bencherif K., Yakoubi A., Mebtouche H.

Acta Physica Polonica A

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2017

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vol. 131

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issue 2

209-212

EN

In this work we used the first ab initio calculations to study the stability of the binary alloys BN, BP and BAs and their behavior in the different phases of zinc-blende, Nacl and CsCl. The full potential linearized augmented plane wave method was employed within density functional theory. Our results show the difference in the calculated structural properties and the band structure is obtained for the zinc-blende structure. We have investigated the lattice parameters and band gap energies. We also give the valence charge density at a high pressure and the analysis of the density of states.

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2 Acta Physica Polonica A

1 Open Physics

2 2017

1 2005

1 Bencherif K.

1 Chen T.

1 Debili M.-Y.

1 Draissia M.

1 Ge N.

1 Hu C.

1 Ji G.

1 Li Y.

1 Mebtouche H.

1 Tan J. J.

1 Yakoubi A.

Theoretical Predictions of Lattice Parameters and Mechanical Properties of Pentaerythritol Tetranitrate under the Temperature and Pressure by Molecular Dynamics Simulations

Study of solid-solution hardening in binary aluminium-based alloys

Structural and Electronic Properties of the BN, BP and BAs in the Different Phases of Zinc-Blende, NaCl and CsCl