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Computation of Phase Interactions


What is Phase?

Phase is a material system that is in a state of thermodynamic equilibrium. It can be a homogeneous system with the same physical and chemical properties, and it can also be composed of several uniform parts with boundaries that are separable, and the properties of each part are different. Each uniform part is called a phase. The former system is called a single-phase system, and the latter system is called a multi-phase system.

What is Phase Interactions?

In a multiphase system, there are interfaces between different phases. Composite materials are generally composed of two phases and there is an interface between the two phases. The two phases are combined into a whole through the interface. Scientists study the phase interface, intermediate phase structure and investigate how is it different from volume, surface tension, wettability and adhesion chemistry/mechanics by calculating the phase interaction.

Computation by phase ternary interactions.Figure 1. Computation by phase ternary interactions. (Johnson, A. S.; William, W. 2018)

Our Services

Alfa Chemistry provides multiple models for computing the phase interactions between two phases. We support the particle pinning model, the solute drag model or recrystallization for the description of the grain boundary migration.

  • Particle pinning model

As an essential mechanism, particle pinning prevent softening of materials at high temperature caused by grain growth in the phase interactions process. Our scientists use the well-developed particle pinning model to study the effect of small particles on the movement of grain boundaries. We fully consider the particle pinning effect while not treating the individual particles when developing this model. Moreover, we can monitor abnormal grain growth that happens in the phase interactions process.

  • Solute drag model

The solute drag effect can be described as follows: The solute atoms are concentrated at the boundary when there is an interaction between the grain boundary and dissolved impurity atoms. The solute atoms tend to remain on the boundary when the boundary moves, in which the boundary drag its impurity molecule and will migrate as fast as its slowly moving impurities. We apply the impurity drag model to investigate the interaction of the grain boundaries with solute atoms.

  • Faceted anisotropy

The phase interaction will be modeled as faceted by our teams If one of the two interacting phases are defined as faceted.

Our Capabilities

  • We apply other advanced options for a dedicated redistribution behaviour of solute in the interface.
  • Alfa Chemistry also supports the activation of the NPLE-model, the paraequilibrium model or an antitrapping current (ATC) for each element.
  • The linearised phase diagrams and various thermodynamic databases are available for the computation of phase interaction.

Our computation of phase interactions services remarkably reduce the cost, promote further experiments, and enhance the understanding of chemical process for customers worldwide. Our personalized and all-around services will satisfy your innovative study demands. If you are interested in our services, please don't hesitate to contact us. We are glad to cooperate with you and witness your success!


  • Johnson, A. S.; William, W. The Soliton and the Action Potential-Primary Elements Underlying Sentience. Frontiers in Physiology. 2018, 9: 779.

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