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 >

W.H. Chen¹, C.W. Hong^1,2

CMC-Computers, Materials & Continua, Vol.21, No.2, pp. 147-170, 2011, DOI:10.3970/cmc.2011.021.147

Abstract Nanorod/nanowell/nanotube arrays are effective nanotechnologies that can increase the performance of a photo-electrochemical solar cell by increasing the reaction area of the working electrode. However, the confined space due to the nano-arrays also tends to decrease the redox ion diffusivity. This paper describes computer modeling on the ionic diffusion of the active species (I-/I3-) among the nano-arrays of the working electrode material (TiO2). A three dimensional periodic boundary molecular dynamics simulation technique is employed to simulate the nano-scale transport phenomenon. Performance improvement tendency can be evaluated from the Butler-Volmer equation. Simulation results reveal that the More >

Xianqiao Wang¹, James D. Lee²

CMES-Computer Modeling in Engineering & Sciences, Vol.69, No.3, pp. 199-222, 2010, DOI:10.3970/cmes.2010.069.199

Abstract This paper presents an atom-based continuum (ABC) method aiming at a seamless transition from the atomistic to the continuum description of multi-element crystalline solids (which has more than one kind of atom in the unit cell). Contrary to many concurrent multiscale approaches, ABC method is naturally suitable for the analysis of multi-element crystals within a finite element (FE) framework. Taking both efficiency and accuracy into account, we adopt a cluster-based summation rule for atomic force calculations in the FE formulations. Single-crystals MgO, BaTiO₃ and Cu under mechanical loading are modeled and simulated. With a coarse-grained mesh, More >

Chun-Lang Yeh¹

CMES-Computer Modeling in Engineering & Sciences, Vol.67, No.3, pp. 175-210, 2010, DOI:10.3970/cmes.2010.067.175

Abstract Previous studies of nano-scale liquid threads have almost entirely been devoted to the investigation of a single liquid thread in a periodic fundamental cell. This paper is the first to study the vaporization process of two nano-scale liquid threads coexisting in a periodic fundamental cell by molecular dynamics (MD) simulation. Because of the interaction between the two liquid threads, the vaporization process is different from that of a single liquid thread in a periodic fundamental cell. This study discusses the influences of the liquid thread radius, fundamental cell length, and relative position of the two… More >

Xianqiao Wang¹, James D. Lee¹

CMES-Computer Modeling in Engineering & Sciences, Vol.62, No.2, pp. 150-170, 2010, DOI:10.3970/cmes.2010.062.150

Abstract The concurrent methods for coupling molecular dynamics with continuum thermodynamics offer a myriad of challenging problems, mostly related with energy transmission, wave reflection, and damage propagation at the interfaces between the continuum description and the discrete description. In this work, by virtue of the atomistic field theory (AFT), we present an analysis to reconcile the compatibility between atomic region and continuum region and to calculate the matching temperature field of a heat conduction problem in a concurrent atomistic/continuum system. First, formulation of AFT with finite temperature and its corresponding finite element implementation are briefly introduced. More >

Ying Liu¹, Yufeng Nie², Weiwei Zhang², Lei Wang²

CMES-Computer Modeling in Engineering & Sciences, Vol.55, No.1, pp. 89-110, 2010, DOI:10.3970/cmes.2010.055.089

Abstract In the light of the ideas and treatment technologies about molecular dynamics simulation and bubble meshing, a new approach of node placement for the meshless method called node placement method by bubble simulation (NPBS method), is proposed. Nodes are seen as the centers of the bubbles which can be moved by their interacting forces. Through dynamic simulation, bubbles are placed into a near-optimal configuration, and the centers of bubbles will form a good-quality node distribution in the domain. This process doesn't need updating the mesh connection constantly, i.e., is totally meshfree. Some example results show… More >

Leela Rakesh¹, Anja Mueller², Pratik Chhetri¹

FDMP-Fluid Dynamics & Materials Processing, Vol.6, No.2, pp. 179-202, 2010, DOI:10.3970/fdmp.2010.006.179

Abstract A new material for proton conducting membrane with a higher proton transport but reduced water transport is being developed. The new material optimizes proton channel formation, this reducing water transport at the same time. Different proton transporting groups along with different gas flowing channels are examined as well. To meet the goals we design, synthesize, and simulate various proton transporting groups using MD techniques for faster optimization, which in turn helps to synthesize and test only promising structures in the laboratory. At the same time, computer modeling is used to improve the fuel cell system More >

Lutz Nasdala¹ , Andreas Kempe¹ and Raimund Rolfes¹

CMC-Computers, Materials & Continua, Vol.19, No.1, pp. 57-104, 2010, DOI:10.3970/cmc.2010.019.057

Abstract In order to understand the underlying mechanisms of inelastic material behavior and nonlinear surface interactions, which can be observed on macroscale as damping, softening, fracture, delamination, frictional contact etc., it is necessary to examine the molecular scale. Force fields can be applied to simulate the rearrangement of chemical and physical bonds. However, a simulation of the atomic interactions is very costly so that classical molecular dynamics (MD) is restricted to structures containing a low number of atoms such as carbon nanotubes. The objective of this paper is to show how MD simulations can be integrated… More >

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 >

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 More >