Project(Done)
Development of FSI analysis technique and damage map for the prediction of disorder and the evaluation of damage of gas turbine, 2015. 07. 01 ~ 2017. 06. 30, KEPCO Research Institute (KEPRI), (Co-Pi, 88,000,000 Korean Won) 가스터빈 고장예측 및 손상평가를 위한 연소-구조 연성해석기법 및 손상맵 개발, 2015. 07. 01 ~ 2017. 06. 30, 한국전력 전력연구원, […]
DFT study of nitinol for shape-memory alloys
Shape-memory alloys (SMAs) are a rare class of metal compound that after a huge mechanical strain can, on heating, recover their original atomic configuration. In the many useful applications of SMAs, the most studied material is NiTi (nitinol). The understanding on the NiTi properties in nano-scale calculations is still lacking. Here, we present a first-principles […]
Cyclability of Transition Metal Silicates
Good cyclability is essential for the potential application of cathode materials. Here, we investigate the structural stability of two-dimensional (2D) Li-layered and three-dimensional (3D) structured polymorphs of Li2FeSiO4 and Li2MnSiO4 using the density functional theory calculation. We find that all 2D Li-layered polymorphs of both materials are unstable upon full-delithiation owing to layer exfolilation, which […]
Quantum Simulation(DFT)
Density Functional Theory (DFT) calculations are one of the most accurate and expensive simulations to investigate nanomaterials. Electronic properties, such as band structure of materials are widely studied by DFT. The band structure and its change due to applied strain of an MoS2 monolayer are conducted as an example. An MoS2 monolayer show direct band […]
Stability of Nanowire
According to Born (1940) and Hill (1977), a material becomes intrinsically unstable when its elastic moduli tensor (or modified one) loses its positive definiteness. It is true for bulk materials, but it is not exactly true in the case of nanowires, due to the so-called surface effect. The surface effect increases as the thickness of […]
Wave Propagation in Graphene and Nanoplates
According to continuum plate theory, the elastic stress waves propagate in plates in the form of Lamb waves due to stress-free surfaces. Through MD, we can compare the Lamb waves in nanoscale plate to those in continuum plate. MD is a useful method to evaluate the validity and limitation of solid mechanics theories for nanoscale […]
Enhancing Nanowire Q Through Mechanical Strain
Nanowires, both metallic and semiconducting, will be utilized for various NEMS applications, including mass, force and pressure sensing, next generation wireless applications, etc. One key issue for nanowire-based NEMS is that their Q-factors, due to surface effects degrade considerably with decreasing nanowire size. We have recently demonstrated using classical molecular dynamics that mechanical strain […]