The relationship between thermodynamic properties and local atomic structure of Al-TM (TM = Mn, Fe, Co, Ni, Cu) melts

Abstract

ABSTRACTThe relationship between structure and thermodynamic properties of Al- transition metal (TM) (TM = Mn, Fe, Co, Ni, Cu) melts had been studied by using the results of X-ray diffraction experiments, reverse Monte Carlo simulations and the model of ideal associated solution (MIAS). It was considered that local atomic structure of melts is determined by dense non-crystalline atomic packing and energy of interatomic interactions. This allowed to choose the types of associates for the MIAS. It is shown that the prominent role of the atomic packing factor in the Al-Mn, Al-Fe melts leads to correlation between the local atomic ordering of melts and the one of relevant polytetrahedral phases and defines a set of associates. Strengthening of heteroatomic interactions in the Al-Co, Al-Ni melts leads to an increase of the energy factor role in determining their structure and properties that reduces the number of associates from three for the Al-Mn melts to one for the Al-Ni.