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A first-principles studies on TlX (X=P, As)

100%

Ciftci Y., Colakoglu K., Deligoz E.

Open Physics

2008

vol. 6

issue 4

802-807

We present an ab initio study of the structural, electronic and thermodynamic properties of TlX(X=P,As). The plane-wave pseudopotential approach to the density-functional theory within the LDA and GGA approximations implemented in VASP (Viena Ab-initio Simulation Package) is used. The calculated lattice parameter, elastic constants, and band structures are compared with other available theoretical results, and good agreement is obtained. In addition, we have calculated the transition pressure (P t) from zinc-blende (ZB) to (rock-salt) NaCl structures, and have examined some thermodynamic properties.

A molecular dynamics study on iridium

88%

Ferah G., Colakoglu K., Ciftci Y., Ozgen S., Kazanc S.

Open Physics

2007

vol. 5

issue 2

207-220

In this study, molecular dynamics simulations are performed by using a modified form of Morse potential function in the framework of the Embedded Atom Method (EAM). Temperature-and pressure-dependent behaviours of bulk modulus, second-order elastic constants (SOEC), and the linear-thermal expansion coefficient is calculated and compared with the available experimental data. The melting temperature is estimated from 3 different plots. The obtained results are in agreement with the available experimental findings for iridium.

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2 Open Physics

1 2008

1 2007

2 Ciftci Y.

2 Colakoglu K.

1 Deligoz E.

1 Ferah G.

1 Kazanc S.

1 Ozgen S.

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A first-principles studies on TlX (X=P, As)

A molecular dynamics study on iridium