Molecular Dynamics Study of Thermal Properties of Intermetallic Alloys Academic Article

abstract

• Molecular dynamics simulations of bulk copper, gold pure metals and their ordered intermetallics alloys of Cu3Au(L12) and CuAu 3(L12) have been carried out between above 0 K and below the their melting points of the materials for predicting their temperature-dependent thermophysical properties. The effects of temperature and concentration on the physical properties such as enthalpy, volume, heat capacity, thermal expansion and density of CuxAu1-x are studied. Especially, temperature-dependent polynomial functions of enthalpy, volume and density are obtained. Sutton-Chen (SC) and Quantum Sutton-Chen (Q-SC) many-body potentials are used in the constant enthalpy-constant pressure ensemble (HPN) and constant pressure-constant temperature ensemble (TPN). Three important properties such as the coefficient of thermal volume expansion, heat capcity and density are correctly found to increase with temperature. Q-SC potential parameter results are usually closer to experimental values than the ones predicted from SC potential parameters. TBTAK.

authors

• Cagin, Tahir

published proceedings

• TURKISH JOURNAL OF PHYSICS

author list (cited authors)

• Kart, H. H., Tomak, M., & Cagin, T.

complete list of authors

• Kart, HH||Tomak, M||Cagin, T

publication date

• October 2006

published in

• Turkish Journal of Physics  Journal

keywords

• Intermetallic Alloys
• Molecular Dynamics
• Sutton-Chen Potential
• Thermophysical Properties

start page

• 311

end page

• 317

volume

• 30

issue

• 4