Origin of the elastic anisotropy of silica particles: Insights from first-principles calculations and nanoindentation molecular dynamic simulations

X Ma, X Kang, J Cao - Computers and Geotechnics, 2023 - Elsevier
To better elucidate and comprehend the origin of the elastic anisotropy observed in silica
sand, this study investigates the nanoscale mechanical properties of α-quartz (the main …

Phase stability and elastic properties of Al–Pr intermetallic compounds from first principles calculations

Y Ling, W Liu, X Zou, H Yan - Physica B: Condensed Matter, 2023 - Elsevier
To develop a better understanding of the phase stability and elastic properties of the Al–Pr
intermetallic compounds, the lattice parameters, enthalpy of formation, and cohesive energy …

Elastic, electronic and thermodynamic properties of β-SiO2 doped by Ar: A first-principles investigation

C Wang, X Guo, H Wang - Materials Today Communications, 2023 - Elsevier
First-principles computations based on density functional theory (DFT) were used to
investigate the doping formation energy, elastic constants, population analysis, and …

Study of the Influence of the Thermal Capacity of the Lining of Acid Melting Furnaces on Their Efficiency

VA Kukartsev, VV Kukartsev, VS Tynchenko… - Metals, 2023 - mdpi.com
First of all, the smelting equipment is the most important component of a foundry's main
production process and therefore requires constant reproduction. This is ensured by timely …

Search for Chirality in Hydrogenated Magnesium Nanosilicates: A DFT and TD-DFT Investigation

KB Stelmach, CA Dukes, RT Garrod - The Journal of Physical …, 2024 - ACS Publications
The formation of silicate grains in the interstellar medium (ISM), especially those containing
chiral surfaces such as clinopyroxenes, is poorly understood. Moreover, silicate interactions …

Thermally induced degradation of Westerly granite microstructure documented by dynamic elastic properties and pore space and damage characteristics

D Řimnáčová, V Natherová, T Lokajíček… - Bulletin of Engineering …, 2024 - Springer
Ultrasonic sounding, petrographic image analysis, and mercury intrusion porosimetry was
performed on 52 Westerly granite (Rhode Island, USA) specimens exposed to controlled …

Growth behavior of cristobalite SiO2 coating on 4H–SiC surface via high-temperature oxidation

M Wei, S Zhao, Y Li, J Jiao, G Yan, X Liu - Ceramics International, 2024 - Elsevier
When SiO 2 films undergo oxidation on 4H–SiC, a distinctive crystalline phase, cristobalite,
emerges at elevated temperatures. We deeply explored the growth mechanism of the …

Enhanced interfacial properties of Ni-coated Ti3C2 MXene on Al-matrix composites: A first-principles investigation

Z Liu, Y Ling, W Hu, H Yan - Diamond and Related Materials, 2024 - Elsevier
Ti 3 C 2 MXene may have a far-reaching prospect as a reinforcing phase for Al-matrix
composites. Coating Ni on the Ti 3 C 2 surface is an important method to improve the …

Cristobalite formation on high-temperature oxidation of 4H-SiC surface based on silicon atom sublimation

M Wei, Y Li, S Zhao, J Jiao, G Yan, X Liu - Materials Today …, 2024 - Elsevier
Two innovative high-temperature oxidation methods for 4H-SiC were developed, with
observations made via Optical Microscope, Scanning Electron Microscope and Raman …

Optical and Electrical Properties of SiO2 under Uniaxial, Biaxial, and Isotropic Pressure: a First Principles Study

ZY Khattari, S Al-Omari, F Afaneh - Silicon, 2024 - Springer
Understanding the behavior of SiO 2 under different external conditions, particularly
pressure, is essential for advancing its applications. While existing literature primarily …