ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Magnetic degrees of freedom, state of the art first-principles/CALPHAD modeling approaches

Date: 26.03.2018
Place: Laboratory of Semiconductor Materials, EPFL, Lausanne, Switzerland

Suzana Fries

Computing thermodynamic properties from first-principles based models of the Helmholtz energy using a partitioning approach where different contributions (vibrational, electronic and magnetic) are separated, assuming the adiabatic approximation, and calculated using a suitable mean field theory became, now-a-days, a standard procedure. The link with CALPHAD approach is straightforward as once the free energy for different phases is known as a function of temperature and composition, thermodynamic stability can be mapped, thermodynamic properties (thermal expansion, heat capacity) and phase diagrams can be calculated. In this lecture this link will be discussed with respect to the magnetic contribution.

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