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Validation of classical force fields for the description of thermo-mechanical properties of transition metal
Gennady B Sushko1, Alexey V Verkhovtsev, Andrey V Solov'yov
1Frankfurt Institute for Advanced Studies, Goethe-Universität Frankfurt am Main , Ruth-Moufang-Strasse 1, 60438 Frankfurt am Main, Germany.
Abstract:
It is demonstrated that classical force fields validated through the density functional theory (DFT) calculations of small titanium and nickel clusters can be applied for the description of thermo-mechanical properties of corresponding materials. This has been achieved by means of full-atom molecular dynamics simulations of nanoindentation of amorphous and nanostructured Ti and Ni-Ti materials. The theoretical analysis performed and comparison with experimental data demonstrate that the utilized classical force fields for Ti-Ti, Ni-Ni and Ni-Ti interactions describe reasonably well hardness and the Young's modulus of these materials. This observation is of the general nature and can be utilized for similar numerical exploration of thermo-mechanical properties of a broad range of materials.
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