Density functional theory predictions of the mechanical properties of crystalline materials
Evan Kiely, Reabetswe Zwane, Robert B. Fox, Anthony M. Reilly, Sarah Guerin
Abstract
The DFT-predicted mechanical properties of crystalline materials are crucial knowledge for their screening, design, and exploitation.
Topics & Concepts
Density functional theoryMaterials scienceNanotechnologyChemical physicsComputational chemistryChemistryHigh-pressure geophysics and materialsBoron and Carbon Nanomaterials ResearchX-ray Diffraction in Crystallography