Artificial intelligence combined with high-throughput calculations to improve the corrosion resistance of AlMgZn alloy

Efficiently designing lightweight alloys with combined high corrosion resistance and mechanical properties remains an enduring topic in materials engineering. Due to the inadequate accuracy of conventional stress-strain machine learning (ML) models caused by corrosion factors, a novel reinforcement self-learning ML algorithm combined with...

First-Principles Study on the Elastic Mechanical Properties and Anisotropies of Gold–Copper Intermetallic Compounds

In this study, first-principles calculations were utilized to investigate the lattice constants, elastic constants, and mechanical properties of gold–copper (Au–Cu) intermetallic compounds (IMCs), including AuCu3, AuCu, and Au3Cu. We also verified the direction dependence of the Young’s modulus, shear modulus, and Poisson’s ratio of the...

Effective Approaches of Improving the Performance of Chalcogenide Solid Electrolytes for All-Solid-State Sodium-Ion Batteries

All-solid-state sodium-ion batteries (SIBs) possess the advantages of rich resources, low price, and high security, which are one of the best alternatives for large-scale energy storage systems in the future. Also, the chalcogenide solid electrolytes (CSEs) of SIBs have the characteristics of excellent room-temperature ionic conductivity (10...

Uptake of heavy metal ions in layered double hydroxides and applications in cementitious materials: Experimental evidence and first-principle study

The uptake mechanism of heavy metal ions in layered double hydroxides (LDHs) is investigated in this paper via solid-solution exchange experiments and first principle study. The uptake capacities of C-LDHs for heavy metal ions from solutions are experimentally investigated and the structures of LDHs doped with various heavy metal ions are...

Light, the universe and everything–12 Herculean tasks for quantum cowboys and black diamond skiers

The Winter Colloquium on the Physics of Quantum Electronics (PQE) has been a seminal force in quantum optics and related areas since 1971. It is rather mind-boggling to recognize how the concepts presented at these conferences have transformed scientific understanding and human society. In January 2017, the participants of PQE were asked to...

The effects of graphene stacking on the performance of methane sensor: A first-principles study on the adsorption, band gap and doping of graphene

The effects of graphene stacking are investigated by comparing the results of methane adsorption energy, electronic performance, and the doping feasibility of five dopants (i.e., B, N, Al, Si, and P) via first-principles theory. Both zigzag and armchair graphenes are considered. It is found that the zigzag graphene with Bernal stacking has...

Promoting sensitivity and selectivity of HCHO sensor based on strained InP₃ monolayer: A DFT study

Sensitive materials for formaldehyde (HCHO) sensor need high sensitivity and selectivity. The research on two dimensional (2D) sensitive material is growing, and most studies focus on the pristine or modified graphene. So it is essential to introduce other 2D materials into HCHO gas sensor. In this report, the adsorption behaviors of organic...

Equilibrium running principle analysis on an adaptive cycle engine

As an evolutional concept of variable cycle engine, the adaptive cycle engine draws widely attention with high expectations. It combines a variable geometry schedule and component matching principles to demonstrate its advantages such as avoiding severe inlet spillage drag and the wide variable cycle characteristics. Thus, this paper aims at...