An extensive set of functional electronic properties depends on the electronic structure. These properties are directly connected to the reciprocal-space representation of electronic structure. However, there is a complementary, real-space perspective that is described by combinations of atomic orbitals. Atomic orbitals are the components of electronic structures, analogous to how...
Structural colors originate from the interaction between the incident light and a surface with periodic submicron structures. They enable the creation of a spectrum of nonfading colors, potentially replacing toxic metal oxides and conjugated organic pigments. However, significant challenges remain, including lack of contrast needed for the complete gamut of...
A series of theories and models are developed and used to investigate the growth of protective oxide films on metal and alloy surfaces for cases in which Wagner's classical model of oxidation does not hold. First, irreversible thermodynamics is applied to formulate a model for the outward growth of rocksalt...
Part I: Design of Photo-Responsive Molecules towards Biomedical ApplicationsThe use of light to control systems provides numerous advantages such as spatiotemporal precision, non-invasive penetration, and precise energy input. Specifically, molecules that undergo photoinduced cleavage, photoremovable protecting groups (PPGs) have emerged as an active area of research due to their broad...
A significant portion of material science research is concerned with understanding theway that defects affect the properties materials. In the field of thermoelectrics introducingor removing point (0D), dislocation (1D), grain boundary (2D), or precipitate (3D) defectsare popular methods for altering a materials thermoelectric efficiency. Herein I discussdifferent studies conducted during...
Transition metal oxides (TMOs) like perovskites are known to be versatile for functional properties such as ferroelectricity, magnetism, optical properties, and high-temperature superconductivity, because of their sensitive coupling between atomic structure and properties. By studying and understanding the fundamental structure-property relationships present in TMOs, it is possible to strategically engineer...
Supervised learning model is one of the most fundamental machine learning models. It can provide powerful capability of prediction by learning complex patterns hidden in many, sometimes thousands, predictors. It can also be used as a building block of other machine learning tasks, like unsupervised learning and reinforcement learning. Such...
Thermoelectric materials have attracted widespread attention in recent decades because of their ability to directly convert thermal energy into electrical energy. Given that waste heat is the primary source of lost energy in the world, the implications of developing better thermoelectric materials are both immediate and far-reaching. Admittedly, large progress...
Dual-phase (DP) steels have been widely applied in automobile industry, and are famous for continuous yielding in their corresponding stress-strain curves. The appearance of yield-point phenomena, or discontinuous yielding, is considered undesirable for DP steels. Herein, we take advantage of the undesirable appearance of yield-point phenomena in DP steels as...
The investigation of ceria-related materials has a long history since 1920s. The first publication on web of science traces back to 1928. Ever since that, more studies come out and surge starting from 1987. This material has attracted extensive attention due to its wide applications in electrochemical devices, catalysis, and...