Mass and thermal transport in liquid Cu-Ag alloys

ABSTRACT

In this paper, the diffusion, thermodynamic and thermotransport properties in Cu–Ag liquid alloys are extensively investigated with molecular dynamics over a wide composition and temperature range. The simulations are performed with the most reliable EAM potential. The Green-Kubo formalism is employed for calculating transport properties. It is found that the reduced heat of transport in Cu–Ag is very small (about 0.10 eV in absolute value) and almost temperature independent. Further it is found that the interdiffusion coefficient together with both self-diffusion coefficients are almost composition independent. In Cu–Ag, the thermodynamic factor is found to be less than unity whereas the Manning factor is greater than unity (with significant composition and temperature dependence) and their product is very close to 1.

KEYWORDS:

• Diffusion coefficients
• mass transport
• thermotransport
• heat of transport
• partial enthalpies
• molecular dynamics
• Green-Kubo
• Cu-Ag liquid alloy

Acknowledgements

This research was supported by the Australian Research Council through its Discovery Project Grants Scheme (DP160101634). WYW would like to thank the support by the National Natural Science Foundation of China (Grant Nos. 51690163). The contribution of one of the co-authors (R.K.) was partially funded from the European Community's Seventh Framework Programme (FP7-PEOPLE-2013-IRSES) under EC-GA no. 612552.

Disclosure statement

No potential conflict of interest was reported by the authors.

ORCID

Ujjal Sarder http://orcid.org/0000-0003-3932-9340

Tanvir Ahmed http://orcid.org/0000-0002-0325-313X

William Yi Wang http://orcid.org/0000-0002-8814-525X

Additional information

Funding

This research was supported by the Australian Research Council through its Discovery Project Grants Scheme (DP160101634). WYW would like to thank the support by the National Natural Science Foundation of China (grant nos. 51690163). The contribution of one of the co-authors (R.K.) was partially funded from the European Community’s Seventh Framework Programme (FP7-PEOPLE-2013-IRSES) under EC-GA no. 612552.