CMC-Vol. 16, No. 2, 2010

Open Access

ARTICLE

A Molecular Dynamics Study of Irradiation Induced Cascades in Iron Containing Hydrogen
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 More >

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ARTICLE

The Effective Material Properties of a Steel Plate Containing Corrosion Pits
W. F. Yuan^1,2, H. B. Zhang¹
CMC-Computers, Materials & Continua, Vol.16, No.2, pp. 117-126, 2010, DOI:10.3970/cmc.2010.016.117
Abstract Corrosion pits on a steel plate can reduce the strength of the plate. However, it is difficult to calculate the corrosion effect analytically since the pits are normally distributed on the plate's surface randomly. In this manuscript, a simple approach is proposed to convert the corroded plate into a perfect one. By this method, the corrosion pits are treated as inclusions embedded in the plate. Then the analytical mechanics model used for composite material can be adopted in the calculation of the steel plate's effective material properties. To verify the proposed approach, numerical simulation is More >

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Multiscale Modeling of Crystalline Energetic Materials.
O. U. Ojeda¹ and T. Çagınˇ ¹
CMC-Computers, Materials & Continua, Vol.16, No.2, pp. 127-174, 2010, DOI:10.3970/cmc.2010.016.127
Abstract The large discrepancy in length and time scales at which characteristic processes of energetic materials are of relevance pose a major challenge for current simulation techniques. We present a systematic study of crystalline energetic materials of different sensitivity and analyze their properties at different theoretical levels. Information like equilibrium structures, vibrational frequencies, conformational rearrangement and mechanical properties like stiffness and elastic properties can be calculated within the density functional theory (DFT) using different levels of approximations. Dynamical properties are obtained by computations using molecular dynamics at finite temperatures through the use of classical force fields. More >

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ARTICLE

Lattice Dynamics and Second and Third Order Elastic Constants of Iron at Elevated Pressures
Hieu H. Pham¹, Tahir Ça ˇgın¹
CMC-Computers, Materials & Continua, Vol.16, No.2, pp. 175-194, 2010, DOI:10.3970/cmc.2010.016.175
Abstract We analyze the lattice dynamics of Fe in different crystal phases (bcc, fcc and hcp) by using density-functional theory. The study on equations of states indicates that bcc Fe is more stable than fcc and hcp Fe at low pressures. However, dynamical instabilities in lattice vibrations of bcc Fe predict a phase transformation from bcc to hcp at higher pressures. We reported a complete set of second-order and third-order elastic constants of Fe in these three phases. We observed a linear variation in the values of second order elastic constant as a function of increased More >

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