Multi-component and multiphasic materials are continually being developed for electronics, aircraft, automotive, and general applications. Integrated Computational Materials Engineering (ICME) is a multiple-length scale approach that greatly benefits from atomistic scale simulations to explore new alloys. Molecular Dynamics (MD) allows to perform large-scale simulations by using classical interatomic potentials. The main challenge of using such a classical approach is the transferability of the interatomic potentials from one structure to another when one aims to study multi-component systems. In this work, the reliability of Zr, Al-Cu, Al-Cr and Al-Zr-Ti force field potentials is examined. It has been found that current interatomic potentials are not completely transferable due to the structure dependence from their parameterization. Besides that, they provide an appropriate description of unary and binary systems, notably for liquids, isotropic solids, and partially isotropic compounds. For solidification purposes, it has been found that coherent primary solidification of the FCC-phase in pure Al is highly dependent on the formalism to tune interatomic interactions. For Al-Cr alloys, the icosahedral short-range ordering (ISRO) increased by adding Cr to the melts. The different steps of solidification (formation of nuclei, effective germination of the α-Al phase and end of solidification) have been related to the evolution of the ISRO. The addition of Cr in melts prevented undercooling via icosahedral-enhanced nucleation of the α-Al phase. Precipitation of primary intermetallics in hyper-peritectic Al-Cr alloys was also tested. Contrary to classical thermodynamics predictions, α-Al phase was the primary precipitate for these alloys. This implies that Cr supersaturated the α-Al phase rather than forming intermetallic phases due to the high cooling rates.

On the transferability of classical pairwise additive atomistic force field to the description of unary and multi-component systems: applications to the solidification of Al-based alloys.

High pressure technology has been utilized as an important means to regulate phase structure and improve the properties/performance of alloys. The CALPHAD approach based on accurate databases has great advantages in efficient alloy design. However, the application of CALPHAD in high pressure field is hindered by the lack of reliable thermodynamic model/database for multicomponent alloys under pressure. In this paper, a phenomenologically thermodynamic model for multicomponent alloys under pressure is first developed by separating the contribution into two parts, one is at atmosphere pressure and the other is caused by an increase in pressure, and then successfully applied to establish the pressure-dependent thermodynamic database of ternary Al–Si–Mg system. The calculated phase equilibria/thermodynamic properties of pressure dependence in related alloys are in good agreement with the limited experimental data in the literature, validating the reliability of the obtained thermodynamic database. After that, a CALPHAD design framework for pressurized solidified alloys is proposed by integrating the present pressure-dependent thermodynamic model/database, CALPHAD-type calculations/simulations, and previously developed high-throughput calculation platform Malac-Distmas. Such a framework is finally applied to predict the pressurized solidification and high pressure heat treatment behaviors in different Al–Si–Mg alloys. The predicted microstructure, phase transitions and phase equilibria after pressurized solidification and high pressure heat treatment are consistent with the experimental data. Furthermore, the insights into effect of pressure on the thermodynamic essence of alloys are gained, which may definitely facilitate the advancement of alloy design under high pressure technology. 

A CALPHAD thermodynamic model for multicomponent alloys under pressure and its application in pressurized solidified Al–Si–Mg alloys

The high-pressure states of the elements can significantly impact the phase diagrams of their alloys due to polymorphism in the solid state and anomalies and slope changes in the melting curve. Here, we investigate the effect of these characteristics on a model system, the Bi-Ga system, by constructing a thermodynamic model of the high-pressure phase diagram and validating the proposed transitions by electrical resistance measurements in a 'Paris-Edinburgh' press. We achieve conclusive agreement between our calculated phase diagram up to 6 GPa and the measured transitions. At higher pressures, the liquid miscibility gap in this system disappears, and the phase diagram changes from a monotectic to a eutectic type at a pressure of 8 GPa. We also measured the monotectic temperature and the liquidus of Bi-rich alloy that presents anomalous behavior as a function of pressure. The present contribution demonstrates the crucial contribution of the high-pressure behavior of the elements in characterizing the challenging and complex behavior of alloys under pressure. 

High-pressure phase diagram of Bi-Ga: Polymorphism, anomalous melting curves and liquid miscibility gap

The effect of pressure on the interaction parameters (enthalpy of mixing) of face-centered cubic (FCC) and body-centered cubic (BCC) binary solid solution phases has been investigated using atomistic simulations at 0 K based on semi-empirical interatomic potentials (the second nearest-neighbour modified embedded-atom method: 2NN MEAM). First, it is confirmed that the 2NN MEAM interatomic potentials reproduce the pressure dependence of enthalpy and molar volume of pure elements in excellent agreement with thermodynamic modelling and experimental data. The prediction of pressure dependence is then extended to binary solid solutions. It is shown that the pressure dependence of binary interactions is clearly correlated with the sign of excess volume of corresponding solid solution phases. That is, the enthalpy of mixing shifts toward the positive direction with pressure if the excess volume shows a positive deviation from the linear average of constituent elements, while it shifts toward the negative direction in the opposite case. The results can be interpreted well by the functional form for the pressure dependence of Gibbs free energy of solution phases. An atomistic computational approach to estimate the pressure dependence of the excess volume of solution phases is also proposed.

Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study

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Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study