Molecular Dynamics Study of Thermal Properties of Intermetallic Alloys

H. H. KART; M. TOMAK; T. ÇAĞIN

Makale detayları

Molecular Dynamics Study of Thermal Properties of Intermetallic Alloys

Yazarlar:

H. H. KART | M. TOMAK | T. ÇAĞIN

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Physics 2006 Vol.30 Issue 4, pp.311-317

Belge Tipi:

Makale

Yayın Tarihi:

3/2006

Belge Dili:

Türkçe

Document ID (Org No.):

2000761336

Sıklık:

İki Aylık

eISSN:

1303-6122

pISSN:

1300-0101

Anahtar kelimeler:

Özet:

 

Molecular dynamics simulations of bulk copper, gold pure  metals and their ordered intermetallics alloys of Cu3Au(L12) and  CuAu3(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.

 

Molecular dynamics simulations of bulk copper, gold pure  metals and their ordered intermetallics alloys of Cu3Au(L12) and  CuAu3(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.

Makale detayları

Molecular Dynamics Study of Thermal Properties of Intermetallic Alloys

Yazarlar:

H. H. KART | M. TOMAK | T. ÇAĞIN

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Physics 2006 Vol.30 Issue 4, pp.311-317

Belge Tipi:

Makale

Yayın Tarihi:

3/2006

Belge Dili:

Türkçe

Document ID (Org No.):

2000761336

Sıklık:

İki Aylık

eISSN:

1303-6122

pISSN:

1300-0101

Molecular dynamics

Sutton-Chen potential

intermetallic alloys

thermophysical properties.

Sayı

Makale detayları

Molecular Dynamics Study of Thermal Properties of Intermetallic Alloys

Yazarlar: H. H. KART | M. TOMAK | T. ÇAĞIN

Yayıncı: TUBITAK

Dergi: Turkish Journal of Physics 2006 Vol.30 Issue 4, pp.311-317

Belge Tipi: Makale

Yayın Tarihi: 3/2006

Belge Dili: Türkçe

Document ID (Org No.): 2000761336

Sıklık: İki Aylık

eISSN: 1303-6122

pISSN: 1300-0101

Molecular dynamics

Sutton-Chen potential

intermetallic alloys

thermophysical properties.

Sayı

Yazarlar:

H. H. KART | M. TOMAK | T. ÇAĞIN

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Physics 2006 Vol.30 Issue 4, pp.311-317

Belge Tipi:

Makale

Yayın Tarihi:

3/2006

Belge Dili:

Türkçe

Document ID (Org No.):

2000761336

Sıklık:

İki Aylık

eISSN:

1303-6122

pISSN:

1300-0101