Polymorphism in post-dichalcogenide two-dimensional materials
Two-dimensional (2D) materials exhibit a wide range of atomic structures, compositions, and
associated versatility of properties. Furthermore, for a given composition, a variety of …
associated versatility of properties. Furthermore, for a given composition, a variety of …
Design and exploration of semiconductors from first principles: A review of recent advances
Recent first-principles approaches to semiconductors are reviewed, with an emphasis on
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …
Oxygen-assisted spinodal structure achieves 1.5 GPa yield strength in a ductile refractory high-entropy alloy
D Cui, Y Zhang, L Liu, Y Li, L Wang, Z Wang, J Li… - Journal of Materials …, 2023 - Elsevier
Refractory high-entropy alloys (RHEAs) with room-temperature ductility are drawing growing
attention for potential high-temperature applications. However, the most widely used …
attention for potential high-temperature applications. However, the most widely used …
Deep learning framework for material design space exploration using active transfer learning and data augmentation
Neural network-based generative models have been actively investigated as an inverse
design method for finding novel materials in a vast design space. However, the applicability …
design method for finding novel materials in a vast design space. However, the applicability …
The 2019 materials by design roadmap
Advances in renewable and sustainable energy technologies critically depend on our ability
to design and realize materials with optimal properties. Materials discovery and design …
to design and realize materials with optimal properties. Materials discovery and design …
Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry
The Gibbs energy, G, determines the equilibrium conditions of chemical reactions and
materials stability. Despite this fundamental and ubiquitous role, G has been tabulated for …
materials stability. Despite this fundamental and ubiquitous role, G has been tabulated for …
Plasma-enhanced atomic layer deposition assisted low-temperature synthetic routes to rationally designed metastable C-axis aligned hexagonal In-Zn-O
Efforts to design and realize exotic metastable phases with advanced characteristics have
been ongoing. However, the challenge lies in identifying their atomic structures and …
been ongoing. However, the challenge lies in identifying their atomic structures and …
Implications of heterostructural alloying for enhanced piezoelectric performance of (Al, Sc) N
An understanding of the heterostructural implications on alloying in the aluminum nitride-
scandium nitride system (Al 1− x Sc x N) can highlight opportunities and design principles …
scandium nitride system (Al 1− x Sc x N) can highlight opportunities and design principles …
Probing configurational disorder in using cluster-based Monte Carlo
ZnGeN 2 is sought as a semiconductor with comparable lattice constant to GaN and tunable
band gap for integration in optoelectronic devices. Configurational disorder on the cation …
band gap for integration in optoelectronic devices. Configurational disorder on the cation …
Redox-mediated stabilization in zinc molybdenum nitrides
We report on the theoretical prediction and experimental realization of new ternary zinc
molybdenum nitride compounds. We used theory to identify previously unknown ternary …
molybdenum nitride compounds. We used theory to identify previously unknown ternary …