골데네 다층 구조의 안정성과 전자 구조 특성을 밝혀, 이 새로운 2D 금속 물질의 구조-물성 관계를 규명하였다.
A gradient-based optimization framework is developed to tune the material properties of granular crystals and design them for desired wave-based computational functionalities.
The core message of this work is that incorporating quantum effects through a high-fidelity DFTB+MBD modeling framework is crucial for accurately predicting the mechanical properties of various engineering-relevant materials, as simplified classical models fail to capture the underlying physics.
The authors propose a novel numerical framework that leverages multipole expansions to accelerate the simulation of crystalline defects by systematically enhancing the accuracy of approximate multipole tensor evaluations and employing continuous Green's functions.
The core message of this work is the development of an electro-chemo-mechanical phase-field formulation that can accurately simulate pitting and stress corrosion cracking in polycrystalline materials by incorporating the sensitivity of mechanical properties and corrosion potential to crystallographic orientation.