Comparison of thermal properties predicted by interatomic potential models
نویسندگان
چکیده
We report melting points and other thermal properties of several semiconducting and metallic elements as they are modelled by different empirical interatomic potential models, including Stillinger-Weber (SW), embedded-atommethod (EAM), Finnis-Sinclair (FS) and modified-embedded-atom-method (MEAM). The state-of-the-art free energy methods are used to determine the melting points of these models within a very small error bar, so that they can be cross-compared with each other. The comparison reveals several systematic trends among elements with the same crystal structure. It identifies areas that require caution in the applications of these models and suggests directions for their future improvements. PACS numbers: 64.70.D-, 65.20.-w, 65.40.-b, 02.70.Ns Submitted to: Modelling Simulation Mater. Sci. Eng. Modelling and Simulation in Materials Science and Engineering, in press (2008) Comparison of Thermal Properties Predicted by Interatomic Potential Models 2
منابع مشابه
Role of Interatomic Potentials in Simulation of Thermal Transport in Carbon Nanotubes
Interatomic potentials, which describe interactions between elements of nanosystems, are crucial in theoretical study of their physical properties. We focus on two well known empirical potentials, i.e. Tersoff's and Brenner's potentials, and compare their performance in calculation of thermal transport in carbon nanotubes. In this way, we study the temperature and diameter dependence of thermal...
متن کاملThermal-insulation performance of low density polyethylene (LDPE) foams: Comparison between two radiation thermal conductivity models
The loss of energy especially in industrial and residential buildings is one of the main reasons of increased energy consumption. Improving the thermal insulation properties of materials is a fundamental method for reducing the energy losses. Polymeric foams are introduced as materials with excellent thermal insulation properties for this purpose. In the present study, a deep theoretical invest...
متن کاملبررسی خواص مکانیکی و گرمایی فلز کبالت با روش شبیهسازی دینامیک مولکولی
The thermal and mechanical properties of pure cobalt were studied by using the molecular dynamics (MD) simulation technique, in the temperature range from 200 K up to melting point. The Cleri-Rosato many-body potential was used as interatomic potential. This MD simulation was employed at the constant pressure, constant temperature (NPT) ensemble. The temperature and pressure of the system were ...
متن کاملDeveloping a second nearest-neighbor modified embedded atom method interatomic potential for lithium
This paper reports the development of a second nearest-neighbor modified embedded atom method (2NN MEAM) interatomic potential for lithium (Li). The 2NN MEAM potential contains 14 adjustable parameters. For a given set of these parameters, a number of physical properties of Li were predicted by molecular dynamics (MD) simulations. By fitting these MD predictions to their corresponding values fr...
متن کاملQSPR study on benzene derivatives to some physico-chemical properties by using topological indices
QSPR study on benzene derivatives have been made using recently introduced topological methodology. In this study the relationship between the Randic' (x'), Balaban (J), Szeged (Sz),Harary (H), Wiener (W), HyperWiener and Wiener Polarity (WP) to the thermal energy (Eth), heat capacity (CV) and entropy (S) of benzene derivatives is represented. Physicochemical properties are taken from the quant...
متن کامل