:orphan: .. status publishable .. product MT .. sectionauthor Gerhard .. SME Walter .. PR René .. TW Kathy .. date 2018 .. _MT-DTS: |medea| |mtfull| - Explore Elastic Response and Mechanical Stability of Materials --------------------------------------------------------------------------------- .. admonition:: **At-a-Glance** |medea|\ :sup:`®`\ [#TM]_ *MT* highly efficiently and effectively calculates key mechanical and thermodynamic properties of metals, semiconductors, ceramics, glasses, polymers, and thermosets. **Key Benefits** * Fully automated and robust computational procedure, designed to achieve utmost accuracy for the elastic coefficients as compared to other available approaches * Automatic prediction of a wealth of derived, technologically important data, such as stability analysis, polycrystalline moduli, descriptors for hardness and ductility, Debye temperature, and estimates for the thermodynamic functions * Statistically rational results, especially for polymers, thermosets, and amorphous systems * Straightforward combination of different computational approaches in a single workflow .. figure:: /Datasheets/images/MT-picture1.png :align: center By means of a fully automated procedure evaluating the elastic response to lattice distortions [#LePageSaxe]_, |medea| |mtfull| calculates mechanical and thermodynamic properties of crystalline, polycrystalline, and amorphous materials. Especially, for amorphous materials |medea| |mtfull| precisely and quantitatively predicts elastic properties by means of statistical sampling within the Hill-Walpole approach, as improved by Suter and Eichinger. [#HillWalpole]_ :myquote:`The symmetry generality of the approach described here enabled the creation of a robust user interface going seamlessly from the database search to the printout of the elastic coefficients. With it, even nonspecialist users can reliably produce technologically relevant results...` :myquotee:`Yvon LePage and Paul Saxe (abstract of [2])` Properties from |medea| |mtfull| ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ * Elastic coefficients with estimation of numerical uncertainty * Mechanical stability analysis, using the eigenvalues of the elastic coefficient matrix * Elastic moduli (bulk, shear, and Young’s moduli) from polycrystalline averaging (Voigt, Reuss, and Hill) * Precise bounds estimate for elastic properties of polymers and glasses * Poisson's ratio, Pugh's ratio, and Vickers hardness as descriptors for Poisson effect, ductility, and hardness * Velocity of sound * Debye temperature * Temperature dependent thermodynamic functions calculated within the Debye model * Heat capacity * Zero-point energy * Vibrational enthalpy, entropy, and free energy * Temperature dependent thermal expansion coefficient estimated from Debye-Grüneisen approach .. figure:: /Datasheets/images/MT-picture2.jpg :align: center Computational Characteristics ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ * Predicts key mechanical properties within the elastic regime * Automatic detection and use of any space-group symmetry * Iterative full relaxation of all atomic degrees of freedom of distorted structures resulting in utmost accuracy (as compared to exploiting the Hessian only once) * Supported compute engines for optimization and stress tensor evaluation * |medea| |mvasp|: recommended for metals, semiconductors, ceramics, and molecular crystals * |medea| |mlammps|: recommended for polymers and thermosets, and amorphous materials * |medea| |mmopac|: recommended for molecular crystals * Determination of minimum set of elastic coefficients, compliances, and their matrices * Together with |medea| |htlaunchpad|, configurational sampling and improved Hill-Walpole bounds analysis for polymers, thermosets, and amorphous systems build with |medea| |amorphousbuilder|. * Exhaustive use of methods available in |medea| |mvasp|, such as LDA, GGA, GGA+U, meta-GGA, van der Waals, and hybrid functionals, spin-polarization, and fully relativistic Hamiltonians * Fully automated setup, execution, and processing of calculations with any of the recommended compute engines * Restart capabilities in case of hardware or any other failures Required Modules ^^^^^^^^^^^^^^^^ * |medea| |menvironment| * |medea| |mtfull| Recommended Modules ^^^^^^^^^^^^^^^^^^^ * |medea| |mvasp| * |medea| |mlammps| |mstdenv| * |medea| |mmopac| * |medea| |htlaunchpad| * |medea| |htdescriptors| * |medea| |amorphousbuilder| * |medea| |pearson| Find Out More ^^^^^^^^^^^^^ Watch the Webinar: |webinarpredelast| Learn how to calculate elastic constants with |medea| |mvasp| and |medea| |mlammps| in these tutorials: * |youtube04.01| * |youtube04.02| Applications of |medea| |mtfull| are demonstrated in the following |appnotewixpage|: * Stability of Alkaline-Earth Hydrides * Elastic coefficients and moduli for silicon carbide (\ :math:`\beta` \ -SiC), corundum (\ :math:`\alpha`\ -Al\ :sub:`2`\ O\ \ :sub:`3`\), and ferric tourmaline (schörl) * Change of Elastic Properties of Graphite Electrode upon Li Intercalation * Effect of Resin Molecular Architecture on Epoxy Thermoset Mechanical Properties .. [#TM] |regTMinfo| .. full author list: Y. Le Page and P. Saxe .. [#LePageSaxe] Y. Le Page *et al.*, *Phys. Rev. B* **65**, 104104 (2002) (`DOI `__) .. full author list: U. W. Suter and B. E. Eichinger .. [#HillWalpole] U. W. Suter *et al.*, *Polymer* **43**, 575 (2002) (`DOI `__) .. only:: html :download: :download:`pdf `