Validation of Classical Force Fields for the Description of Thermo-Mechanical Properties of Transition Metal Materials

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• 作者：Gennady B. Sushko ; Alexey V. Verkhovtsev ; Andrey V. Solov鈥檡ov
• 刊名：Journal of Physical Chemistry A
• 出版年：2014
• 出版时间：September 18, 2014
• 年：2014
• 卷：118
• 期：37
• 页码：8426-8436
• 全文大小：692K
• ISSN：1520-5215

文摘

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鈥揟i materials. The theoretical analysis performed and comparison with experimental data demonstrate that the utilized classical force fields for Ti鈥揟i, Ni鈥揘i and Ni鈥揟i interactions describe reasonably well hardness and the Young鈥檚 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.