Structure, thermodynamic, electrical and surface properties of Cu–Mg binary alloy: complex formation model

Theoretical evaluation of structural and various associated properties of Al–Si melts

“…11. The investigations on demixing tendency through S CC (0) and their evaluation were also done by other authors [19,20].…”

Electronic Transport and Thermodynamic Properties of Binary Liquid Alloy: Ab Initio Approach

“…Hence, a liquid metal binary alloy becomes a ternary system, consisting of free constituent ions of the component metals and chemical complex. A complex formation model [30][31][32][33][34][35][36] assumes the liquid binary alloy A À B as a ternary mixture consisting of free atoms A, free atoms B, and their preferential association-referred to as chemical complex A l B m .…”

“…[30] The value of g has been taken nearly equal to À(l + m)G M as a starting point, and then the interaction energies W 12 , W 13 , and W 23 have been adjusted to get the concentration dependent free energy of mixing G M through Eqs. [34] and [35]. The process has been repeated for different sets of energy parameters until a good fit for G M was obtained.…”

Theoretical Investigation of Thermodynamical and Structural Properties of 3d Liquid Transition Metals Using Different Reference Systems

“…The calculations of the atomic interactions in bonded metals have mainly been based on the density dependent pairwise potentials derived from electronion pseudopotential with the linear response theory and second order perturbation theory. The statistical mechanics side of the problem has been calculated with perturbation theory integral equations and computer simulations [1][2][3][4][5][6][7][8][9][10]. Although a lot of work has been done on both the structure and thermodynamics, still some questions await a definite answer.…”

“…Computer experiments are always intended to propose a plausible interpretation of experimental results in some cases to give the solution to an experimentally inaccessible problem. Despite the success of the theory in the solid state, results for the structure factor of liquid transition metals using molecular dynamics and other complicated liquid state theories have not been so reliable [1][2][3][4][5][6][7][8][9][10]. The reliability of the predicted values, however, entirely depends on the validity of a given interatomic potential and the model used.…”