Thermodynamic properties of Li, Pb and Li 17 Pb 83 with molecular dynamics simulations

Gan, Xianglai; Xiao, Shifang; Deng, Hui; Wang, Bo; Sun, Xuegui; Li, Xiaofan; Hu, Wangyu

doi:10.1016/j.fusengdes.2014.09.016

Cited by 13 publications

(2 citation statements)

References 32 publications

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“…For the pure Ni and Mo element, both f e and g e are taken as 1. The r c and r ce are the cutoff radii for the pair part and electronic density part, respectively, described by For Ni-Mo alloy system, the cross-potential takes a combination of Ni and Mo potentials, which is the same as our previous paper [36][37][38]:…”

Section: Maeam Potential Modelmentioning

confidence: 99%

Development of a Ni–Mo interatomic potential for irradiation simulation

Lang

Yang

Tian

et al. 2019

Modelling Simul. Mater. Sci. Eng.

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An interatomic potential for the Ni–Mo binary alloy focusing on irradiation has been constructed with the modified analysis embedded atom method. The newly developed interatomic (Ni–Ni and Mo–Mo) potentials and the Ni–Mo cross-interactions are fitted to the ab initio results and experimental data, including defect energies, formation energies of three stable phases. The properties used for fitting are accurately reproduced by the present potentials for both pure elements and alloy systems. Those properties beyond the fitting ranges are also well predicted, demonstrating its excellent transferability. The advantages and certain weaknesses of the new potential are also discussed in detail compared with other existing potentials. The potential is expected to be especially suitable for irradiation simulations of Ni–Mo alloys.

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Section: Maeam Potential Modelmentioning

confidence: 99%

Development of a Ni–Mo interatomic potential for irradiation simulation

Lang

Yang

Tian

et al. 2019

Modelling Simul. Mater. Sci. Eng.

Self Cite

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“…Lead-Lithium (Pb-Li) alloys in its eutectic composition (Pb 83 Li 17 ) are considered as one of the important candidates among materials being tested as liquid blankets [1][2][3]. At international level, large amount of experimental work is carried out to understand various properties of Pb-Li under high temperature conditions [4][5][6][7][8][9][10] and various thermoelectric potentials are developed [11,12]. On the other hand, less theoretical attempts are performed so far to compute various physical and chemical properties of Pb-Li alloys [13][14][15][16][17][18][19].…”

Section: Introductionmentioning

confidence: 99%

Electrical Transport Properties of Liquid Pb-Li Alloys

Khambholja¹,

Abhishek²

2021

Phys. Scr.

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It is generally observed that electrical transport properties of simple liquid metal based alloys can be explained well in terms of Faber-Ziman theory, 2k F scattering model and finite mean free path approach. However, these approaches give poor description for materials, which show departure from nearly free electron (NFE) model. Taking Pb-Li as a test case of a system showing departure from NFE (which also exhibit compound formation tendency and disparate mass system), a new technique is proposed to compute electrical transport properties using model potential formalism coupled with t-matrix formulation. We have treated valence number of Pb & Li as a parameter in determining phase shifts. Further, rather than calculating phase shift in terms of Muffin-Tin potential, we have used model potential formalism. Present results suggest that compared to other three theoretical approaches mentioned above, present coupling scheme reproduce qualitative features of electrical transport properties of liquid Pb-Li alloys, which can be used further to study electrical transport properties of similar systems.

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