Calphad 26 (2002) 539–553įirst-principles quantum mechanical technique based on density functional theory has progressed significantly over the last few decades and has proven to be a viable tool to predict thermodynamic properties with an accuracy comparable to experimental uncertainties . Ceder, The alloy theoretic automated toolkit: A user guide. Furthmuller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Sara Kadkhodaei, Qi-Jun Hong, and Axel van de Walle, Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium.
#Physics thermodynamics calculator how to#
The instruction on how to install P 4 into the ATAT toolkit is given in the documentation. Īdditional comments including restrictions and unusual features: The P 4 code needs to be built into the ATAT toolkit.
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The current version of our model interfaces with density functional theory code VASP. Solution method: We implement the Piecewise Polynomial Potential Partitioning method which facilitates thermodynamic calculations in mechanically unstable materials that are stabilized at finite temperatures due to anharmonic entropy effect.
![physics thermodynamics calculator physics thermodynamics calculator](https://i0.wp.com/ibphysics.org/wp-content/uploads/2016/01/rlin.gif)
This makes the standard lattice dynamics approaches insufficient to describe stabilizing entropy effects in these materials. Nature of problem: A number of technologically relevant materials become thermodynamically stable at high enough temperatures in spite of existing phonon instabilities. Program Title: P 4 (Piecewise Polynomial Potential Partitioning)