Nonequilibrium solid phase formation studied by lattice dynamics calculation and ion beam mixing in an immiscible Co-Ag system

作者：Kong Y; Guo HB; Yan HF; Liu BX^*

来源：Journal of Physical Chemistry B, 2005, 109(19): 9362-9367.

DOI：10.1021/jp04449g

For the equilibrium immiscible Co-Ag system, a proven realistic ab initio derived n-body potential is applied to study the nonequilibrium solid phase formation at three chemical stoichiometries of Co/Ag = 1:3, 1:1, and 3:1. To predict the structural stability, the elastic constants and the phonon spectra are calculated at the chosen stoichiometries with a total of eight hypothetical crystalline structures. The calculated results suggest that four compounds, that is, D0(3) CoAg3, B1 CoAg, B2 CoAg, and D0(3) CO3Ag, are unstable, as they all feature negative elastic constants as well as imaginary phonons, and that another four compounds of both fcc-type L1(2) and hep-type D0(19) structures at chemical stoichiometries of Co/Ag = 1:3 and 3:1, respectively, may elastically be favored and therefore obtainable under some specific conditions. It is also found that all the calculated elastic constants and phonon spectra are coincident within the framework of the elastic theory. Moreover, the calculated elastic constants are in good agreement with those acquired directly from ab initio calculations, lending support to the validity of the ab initio derived n-body Co-Ag potential as well as its resultant elastic constants and the phonon spectra. Interestingly, some of the predicted nonequilibrium solid phases, that is, two hcp-type compounds at chemical stoichiometries of Co/Ag = 1:3 and 3:1, respectively, are indeed obtained in ion beam mixing experiments and their lattice constants determined by diffraction analysis are in good agreement with those from calculations.

• 出版日期2005-5-19
• 单位清华大学; 南京大学