Kai Wang¹, Guojian Li¹, Qiang Wang^1,2, Huimin Wang¹, Jiaojiao Du¹, Jicheng He¹

CMC-Computers, Materials & Continua, Vol.38, No.2, pp. 79-89, 2013, DOI:10.3970/cmc.2013.038.079

Abstract Study on the behaviors of the melting and coalescence of clusters in atomic scale may create new structure at nanoscale, which is a very important research field. The structural evolutions of clusters Cu₃₂₁, Co₃₂₁, and Ni₃₂₁ during their melting and coalescence processes were studied using molecular dynamics simulation with a general embedded atom method in this paper. It was found that the geometries of Cu₃₂₁ and Co₃₂₁ transformed to icosahedron from fcc near their melting points, which leads to the increase of their melting points. Concerning the coalescence, it was found that Cu atoms easily formed a coating layer on… More >

C. F. Chen¹, H. Y. Li¹, C. W. Hong^1,2

CMC-Computers, Materials & Continua, Vol.46, No.3, pp. 145-163, 2015, DOI:10.3970/cmc.2015.046.145

Abstract The purpose of this research is to improve the discharge rate and to predict the melting point of high-temperature molten-salt electrolytes in thermal batteries. Using molecular dynamics (MD) simulation techniques, we tried to develop some novel ternary and quaternary molten electrolytes to replace conventional binary LiCl-KCl ones. The simulation results with greater ionic conductivity and lower melting point are consistent with experimental results reported by previous literatures. The MD results have found that the lithium ion mole fraction in the molten-salt electrolytes affects the ionic conductivity significantly. This paper demonstrates that MD simulation techniques are a useful tool to screen… More >