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 >

Yuhang Jing¹, Ming Hu^2,3

CMC-Computers, Materials & Continua, Vol.38, No.1, pp. 43-59, 2013, DOI:10.3970/cmc.2013.038.043

Abstract Nanostructuring of thermoelectric materials bears promise for manipulating physical parameters to improve the energy conversion efficiency of thermoelectrics. In this paper the thermal transport in Si/Ge superlattice nanotubes is investigated by performing nonequilibrium molecular dynamics simulations aiming at realizing low thermal conductivity by surface roughening. Our calculations revealed that the thermal conductivity of Si/Ge superlattice nanotubes depends nonmonotonically on periodic length and increases as the wall thickness increases. However, the thermal conductivity is not sensitive to the inner diameters due to the strong surface scattering at thin wall thickness. In addition, introducing roughness onto the superlattice nanotubes surface can destroy… More >

Lu Wang^1,2, Cuihhong Yang², Tong Liu³, Hongyan Wu^2,*

CMC-Computers, Materials & Continua, Vol.60, No.2, pp. 757-765, 2019, DOI:10.32604/cmc.2019.04499

Abstract Ab initio molecular-dynamics simulations have been used to investigate the liquid and amorphous Al94-xNi6Lax (x=3-9) alloys. Through calculating the pair distribution functions and partial coordination numbers, the structure and properties of these alloys are researched, which will help the design bulk metallic glass. The concentration of La atoms can affect the short-range order of Al94-xNi6Lax alloys, which is also studied in this calculation result. More >

Liang Yang^1,2, Caizhuang Wang^3,*, Shiwei Lin^2,*, Yang Cao², Xiaoheng Liu¹

CMC-Computers, Materials & Continua, Vol.55, No.1, pp. 177-188, 2018, DOI:10.3970/cmc.2018.055.177

Abstract Understanding of metal oxidation is very critical to corrosion control, catalysis synthesis, and advanced materials engineering. Metal oxidation is a very complex phenomenon, with many different processes which are coupled and involved from the onset of reaction. In this work, the initial stage of oxidation on titanium surface was investigated in atomic scale by molecular dynamics (MD) simulations using a reactive force field (ReaxFF). We show that oxygen transport is the dominant process during the initial oxidation. Our simulation also demonstrate that a compressive stress was generated in the oxide layer which blocked the oxygen transport perpendicular to the Titanium… More >

Xiaozhi Tang¹, Yafang Guo¹, Yu Gao¹

CMC-Computers, Materials & Continua, Vol.23, No.1, pp. 1-8, 2011, DOI:10.3970/cmc.2011.023.001

Abstract Atomistic simulations were performed to study the nanoindentation for two kinds of FCC metals, aluminum and copper. Due to the higher stacking faults in aluminum than in copper, two different deformation mechanisms were observed in our simulation under exactly the same simulation condition. Aluminum and copper also showed different mechanical properties in the unloading stage. The influence of stacking sequence along the loading direction on deformation mechanism was also investigated in this paper. More >

Yeau-Ren Jeng¹,Ping-Chi Tsai¹,Guo-Zhe Huang¹, I-Ling Chang¹

CMC-Computers, Materials & Continua, Vol.11, No.2, pp. 109-126, 2009, DOI:10.3970/cmc.2009.011.109

Abstract This study performs a series of Molecular Dynamics (MD) and Molecular Statics (MS) simulations to investigate the mechanical properties of single-walled carbon nanotubes (SWCNTs) under a uniaxial tensile strain. The simulations focus specifically on the effects of the nanotube helicity, the nanotube diameter and the percentage of vacancy defects on the bond length, bond angle and tensile strength of zigzag and armchair SWCNTs. In this study, a good agreement is observed between the MD and MS simulation results for the stress-strain response of the SWCNTs in both the elastic and the plastic deformation regimes. The MS simulations reveal that in… More >