Quantifying mechanical properties of molecular crystals: a critical overview of experimental elastic tensors
This review presents a critical and comprehensive overview of current experimental
measurements of complete elastic constant tensors for molecular crystals. For a large …
measurements of complete elastic constant tensors for molecular crystals. For a large …
Recent progress on elemental sulfur based photocatalysts for energy and environmental applications
The growing needs of the rising population and blatant misuse of resources have
contributed enormously to environmental problems. Among the various methods …
contributed enormously to environmental problems. Among the various methods …
Exceptionally High Ionic Conductivity in Na3P0.62As0.38S4 with Improved Moisture Stability for Solid‐State Sodium‐Ion Batteries
Inspired by the success of the Li-ion SSEs, considerable efforts have recently been made on
the development of Na-ion sulfidebased SSEs. Glass-ceramic electrolyte Na3PS4[7a, 10] …
the development of Na-ion sulfidebased SSEs. Glass-ceramic electrolyte Na3PS4[7a, 10] …
Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study
First-principles calculations based on density functional theory have been used to calculate
the temperature-dependent dilute tracer diffusion coefficients for 47 substitutional alloying …
the temperature-dependent dilute tracer diffusion coefficients for 47 substitutional alloying …
Electronic Structure and Defect Physics of Tin Sulfides: SnS, , and
The tin sulfides SnS, Sn 2 S 3, and Sn S 2 are investigated for a wide variety of applications
such as photovoltaics, thermoelectrics, two-dimensional electronic devices, Li ion battery …
such as photovoltaics, thermoelectrics, two-dimensional electronic devices, Li ion battery …
Lateral Versus Vertical Growth of Two-Dimensional Layered Transition-Metal Dichalcogenides: Thermodynamic Insight into MoS2
Unprecedented interest has been spurred recently in two-dimensional (2D) layered
transition metal dichalcogenides (TMDs) that possess tunable electronic and optical …
transition metal dichalcogenides (TMDs) that possess tunable electronic and optical …
A comprehensive first-principles study of pure elements: vacancy formation and migration energies and self-diffusion coefficients
A vast number of materials properties and phenomena are regulated by diffusion. However,
diffusion coefficients from experiments and calculations are far from complete. Here, we …
diffusion coefficients from experiments and calculations are far from complete. Here, we …
First-principles calculations of lattice dynamics and thermal properties of polar solids
Although the theory of lattice dynamics was established six decades ago, its accurate
implementation for polar solids using the direct (or supercell, small displacement, frozen …
implementation for polar solids using the direct (or supercell, small displacement, frozen …
Effect of sulfur concentration on structural, elastic and electronic properties of molybdenum sulfides from first-principles
Y Pan, W Guan - international journal of hydrogen energy, 2016 - Elsevier
Molybdenum sulfides (Mo-S) have been the topic of current interest owing to the interaction
between the hydrogen and unsaturated sulfur atoms. However, the correlation between the …
between the hydrogen and unsaturated sulfur atoms. However, the correlation between the …
First principles study of layered scandium disulfide for use as Li-ion and beyond-Li-ion batteries
CJ Price, J Pitfield, EAD Baker… - Physical Chemistry …, 2023 - pubs.rsc.org
The growing demand for high efficiency portable batteries has prompted a deeper
exploration for alternative cathode materials. Due to low Earth abundance, scandium has …
exploration for alternative cathode materials. Due to low Earth abundance, scandium has …