消息
loading
Thorium in tungsten: construction of interatomic EAM potentials from ab initio data

Author： Eberhard Bernd   Haider Ferdinand  

Publisher： IOP Publishing

ISSN： 0965-0393

Source： Modelling and Simulation in Materials Science and Engineering, Vol.21, Iss.5, 2013-07, pp. : 55019-55037

Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.

Previous Menu Next

Abstract

The interatomic interaction potential of tungsten and thorium crystals and those of hypothetical tungsten and thorium alloys within the embedded atom approach are considered. The corresponding Ansatz functions are fitted against full potential linear augmented plane wave data of real tungsten- and thorium- and hypothetical tungsten-thorium-crystals. The result is interatomic potentials, ready for use within classical molecular dynamics schemes. A cross check of the resulting force scheme derived by comparison of ab initio and classical molecular dynamics data is provided. Furthermore, we used the potentials to calculate the phonon dispersion relations, which then serve as an additional check.

Related content

Interatomic potentials, electric properties and spectroscopy of the ground and excited states of the Rb2 molecule: ab initio calculations and effect of a non-resonant field*

By Tomza Michał   Skomorowski Wojciech   Musiał Monika   González-Férez Rosario   Koch Christiane P.   Moszynski Robert  

Molecular Physics, Vol. 111, Iss. 12-13, 2013-07 ,pp. : 1781-1797 (17)

Taylor & Francis Ltd

Access to resources Recommend Favorite

Ab Initio Calculations of the Oscillations of a Clarinet

By Schumacher R. T.  

Acta Acustica united with Acustica, Vol. 48, Iss. 2, 1981-05 ,pp. : 71-85 (15)

S. Hirzel Verlag

Access to resources Recommend Favorite

Accurate torsional potentials in conjugated systems: ab initio and density functional calculations on 1,3-butadiene and monohalogenated butadienes

By Karpfen Alfred   Parasuk Vudhichai  

Molecular Physics, Vol. 102, Iss. 8, 2004-04 ,pp. : 819-826 (8)

Taylor & Francis Ltd

Access to resources Recommend Favorite

Ab initio model potentials for the alkaline-earth trimers Be3, Mg3, and Ca3

By Kaplan I. G.   Murrell J. N.   Roszak S.   Leszczynski J.  

Molecular Physics, Vol. 100, Iss. 6, 2002-03 ,pp. : 843-849 (7)

Taylor & Francis Ltd

Access to resources Recommend Favorite

An ab initio molecular orbital study of the electronically excited and cationic states of the ozone molecule and a comparison with spectral data

By Palmer Michael H.   Nelson Alistair D.  

Molecular Physics, Vol. 100, Iss. 22, 2002-11 ,pp. : 3601-3614 (14)

Taylor & Francis Ltd

Access to resources Recommend Favorite