• 대한기계학회:학술대회논문집
• /
• 대한기계학회 2005년도 창립60주년 기념 추계 학술대회
• /
• pp.240.2-240.2
• /
• 2005

• Journal of Korean Vacuum Science & Technology
• /
• 제6권1호
• /
• pp.22-29
• /
• 2002

The process of energetic deposition has been simulated by using molecular dynamics (W) simulation and kinetic Monte Carlo (KMC) simulation. The atomistic mechanisms of film growth in energetic deposition are discussed.

• 충청수학회지
• /
• 제20권3호
• /
• pp.211-221
• /
• 2007

In this paper, we define ${\bigwedge}$-structure, ${\bigvee}$-structure to generalize some lattices, and study the conditions that a lattice which has ${\bigwedge}$-structure or ${\bigvee}$-structure to be continuous or algebraic.

• 한국세라믹학회:학술대회논문집
• /
• 한국세라믹학회 2003년도 추계총회 및 연구발표회 초록집
• /
• pp.64.1-64
• /
• 2003

• 한국자기학회:학술대회 개요집
• /
• 한국자기학회 2016년도 자성 및 자성재료 국제학술대회
• /
• pp.22-23
• /
• 2016

• 대한기계학회논문집A
• /
• 제27권10호
• /
• pp.1754-1761
• /
• 2003

The atomic force microscopy (AFM) based lithographic technique has been used directly to machine material surface and fabricate nano components in MEMS (micro electro mechanical system). In this paper, three-dimensional molecular dynamics (MD) simulations have been conducted to evaluate the characteristic of deformation process at atomistic scale for nano-lithography process. Effects of specific combinations of crystal orientations and cutting directions on the nature of atomistic deformation were investigated. The interatomic force between diamond tool and workpiece of copper material was assumed to be derived from the Morse potential function. The variation of tool geometry and cutting depth was also evaluated and the effect on machinability was investigated. The result of the simulation shows that crystal plane and cutting direction significantly influenced the variation of the cutting forces and the nature of deformation ahead of the tool as well as the surface deformation of the machined surface.

• Structural Engineering and Mechanics
• /
• 제74권5호
• /
• pp.611-633
• /
• 2020

In this paper, a comprehensive review of nanostructures that exhibit piezoelectric behavior on all mechanical, buckling, vibrational, thermal and electrical properties is presented. It is firstly explained vast application of materials with their piezoelectric property and also introduction of other properties. Initially, more application of material which have piezoelectric property is introduced. Zinc oxide (ZnO), boron nitride (BN) and gallium nitride (GaN) respectively, are more application of piezoelectric materials. The nonlocal elasticity theory and piezoelectric constitutive relations are demonstrated to evaluate problems and analyses. Three different approaches consisting of atomistic modeling, continuum modeling and nano-scale continuum modeling in the investigation atomistic simulation of piezoelectric nanostructures are explained. Focusing on piezoelectric behavior, investigation of analyses is performed on fields of surface and small scale effects, buckling, vibration and wave propagation. Different investigations are available in literature focusing on the synthesis, applications and mechanical behaviors of piezoelectric nanostructures. In the study of vibration behavior, researches are studied on fields of linear and nonlinear, longitudinal and transverse, free and forced vibrations. This paper is intended to provide an introduction of the development of the piezoelectric nanostructures. The key issue is a very good understanding of mechanical and electrical behaviors and characteristics of piezoelectric structures to employ in electromechanical systems.

• Nuclear Engineering and Technology
• /
• 제41권1호
• /
• pp.39-52
• /
• 2009

Theory-based models and high performance simulations are briefly reviewed starting with atomistic methods, such as Electronic Structure calculations, Molecular Dynamics, and Monte Carlo, continuing with meso-scale methods, such as Dislocation Dynamics and Phase Field, and ending with continuum methods that include Finite Element and Finite Volume. Special attention is paid to relating thermo-mechanical and chemical properties of the fuel to reactor parameters. By inserting atomistic models of point defects into continuum thermo-chemical calculations, a model of oxygen diffusivity in $UO_{2+x}$ is developed and used to predict point defect concentrations, oxygen diffusivity, and fuel stoichiometry at various temperatures and oxygen pressures. The simulations of coupled heat transfer and species diffusion demonstrate that including the dependence of thermal conductivity and density on composition can lead to changes in the calculated centerline temperature and thermal expansion displacements that exceed 5%. A review of advanced nuclear fuel performance codes reveals that the many codes are too dedicated to specific fuel forms and make excessive use of empirical correlations in describing properties of materials. The paper ends with a review of international collaborations and a list of lessons learned that includes the importance of education in creating a large pool of experts to cover all necessary theoretical, experimental, and computational tasks.

• Multiscale and Multiphysics Mechanics
• /
• 제1권4호
• /
• pp.327-340
• /
• 2016

Poly(${\epsilon}$-caprolactone) (PCL) diol, with good biodegradation and biocompatibility, is one of the widely used soft segments (SSs) in composing bio-polyester-urethanes (Bio-PUs), which show great potential in both biomedical and tissue engineering applications. Properties of Bio-PUs are tunable by combining SS monomers with different molecular weights, structures, modifications, and ratio of components. Although numbers of research have reported many Bio-PUs properties, few studies have been done at the molecular scale. In this study, we use molecular dynamic (MD) simulation to construct atomistic models for two commonly used PCL diol SSs with different molecular weights 1247.58 Da and 1932.42 Da. We compare the simulation results by using two widely used classical force fields for organic molecules: Consistent Valence Force Field (CVFF) and CHARMM General Force Field (CGenFF), and discuss the validity and accuracy. Melt density, volume, polymer conformations, transition temperature, and mechanical properties of PCL diols are calculated and compared with experiments. Our results show that both force fields provide accurate predictions on the properties of PCL diol system at the molecular scale and could help the design of future Bio-PUs.

• 한국진공학회:학술대회논문집
• /
• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
• /
• pp.160.2-160.2
• /
• 2014

Recently silicon has attracted intense interest as a promising anode material of lithium-ion batteries due to its extremely high capacity of 4200 mA/g (for Li4.2Si) that is much higher than 372 mAh/g (for LiC6) of graphite. However, it seriously suffers from large volume change (even up to 300%) of the electrode upon lithiation, leading to its pulverization or mechanical failure during lithiation/delithiation processes and the rapid capacity fading. To overcome this problem, Si nanowires have been considered. Use of such Si nanowires provides their facile relaxation during lithiation/delithiation without mechanical breaking. To design better Si electrodes, a study to unveil atomic-scale mechanisms involving the volume expansion and the phase transformation upon lithiation is critical. In order to investigate the lithiation mechanism in Si nanowires, we have developed a reactive force field (ReaxFF) for Si-Li systems based on density functional theory calculations. The ReaxFF method provides a highly transferable simulation method for atomistic scale simulation on chemical reactions at the nanosecond and nanometer scale. Molecular dynamics (MD) simulations with the ReaxFF reproduces well experimental anisotropic volume expansion of Si nanowires during lithiation and diffusion behaviors of lithium atoms, indicating that it would be definitely helpful to investigate lithiation mechanism of Si electrodes and then design new Si electrodes.