E. Hayward¹, C. Deo¹

CMC-Computers, Materials & Continua, Vol.16, No.2, pp. 101-116, 2010, DOI:10.3970/cmc.2010.016.101

Abstract Damage cascades representative of those that would be induced by neutron irradiation have been simulated in systems of pure iron and iron containing 0.01 at.% hydrogen. Results from molecular dynamics simulations using three different embedded-atom method (EAM) type potentials are compared for primary knock-on atom energies of 5, 10, and 20 keV to assess the effect of hydrogen on the primary damage state. We examine the influence of hydrogen on the primary damage state due to a single radiation cascade. These results can serve as an atomistic database for methods and simulations for long time scale evolution of radiation damage. More >

Luming Shen¹

CMC-Computers, Materials & Continua, Vol.15, No.3, pp. 241-260, 2010, DOI:10.3970/cmc.2010.015.241

Abstract In this study, molecular dynamics (MD) simulations are performed to form glassy silica from meltedb-cristobalite using cooling rates of 2, 20 and 200 K/ps. The resulting glassy silica samples are then shocked at particle velocities ranging from 0.3 to 11 km/s in the MD simulations. The effect of the cooling rate on the shock wave velocity is observed for particle velocities below 2 km/s. Moreover, the simulated pressure and density of the shocked glassy silica increase as the cooling rate increases. As compared with the experimental data, the MD simulation can approximately identify the initiation of densification and predict the… More >

Shu-Feng Lee¹, Che-Wun Hong^1,2

CMC-Computers, Materials & Continua, Vol.12, No.3, pp. 223-236, 2009, DOI:10.3970/cmc.2009.012.223

Abstract Solid oxides, such as ceria (CeO₂) doped with cations of lower valance, are potential electrolytes for future solid oxide fuel cells. This is due to the theoretically high ionic conductivity at low operation temperature. This paper investigates the feasibility of two potential electrolytes which are samarium-doped ceria (SDC) and gadolinium-doped ceria (GDC) to replace the traditional yttria-stablized zirconia (YSZ). Molecular simulation techniques were employed to study the influence of different dopant concentrations at different operation temperatures on the ionic conductivity from the atomistic perspective. Simulation results show that the optimized ionic conductivity occurs at 11.11mol% concentration using both dopants of… More >

D. S. Liu¹, C. Y. Tsai¹, S. R. Lyu²

CMC-Computers, Materials & Continua, Vol.11, No.2, pp. 147-164, 2009, DOI:10.3970/cmc.2009.011.147

Abstract This study presents a novel numerical method for extracting the tempe -rature-dependent mechanical properties of the gold and aluminum thin-films. In the proposed approach, molecular dynamics (MD) simulations are performed to establish the load-displacement response of the thin substrate nanoindented at temperatures ranging from 300-900 K. A simple but effective procedure involving genetic algorithm (GA) and finite element method (FEM) is implemented to extract the material constants of the gold and aluminum substrates. The material constants are then used to construct the corresponding stress-strain curve, from which the elastic modulus, yield stress and the tangent modulus of the thin film… More >

Hsien-Chie Cheng¹, Yu-Chen Hsu², Wen-Hwa Chen²

CMC-Computers, Materials & Continua, Vol.11, No.2, pp. 127-146, 2009, DOI:10.3970/cmc.2009.011.127

Abstract Due to the limitation of fabrication technologies nowadays, structural or atomistic defects are often perceived in carbon nanotubes (CNTs) during the manufacturing process. The main goal of the study aims at providing a systematic investigation of the effects of atomistic defects on the nanomechanical properties and fracture behaviors of single-walled CNTs (SWCNTs) using molecular dynamics (MD) simulation. Furthermore, the correlation between local stress distribution and fracture evolution is studied. Key parameters and factors under investigation include the number, type (namely the vacancy and Stone-Wales defects), location and distribution of defects. Results show that the nanomechanical properties of the CNTs, such… 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 >