In this paper, H solution behaviors are systematically studied under varied external tensile/compressive strains in bcc W using first-principles calculations. The results show that the H solution energy is not only dependent on the ground state energy of the W lattice, but also strongly dependent on the entropy effect. The entropy effect includes not only the contribution from lattice vibrations, but also the configurational entropy of the H distribution in the interstitial sites. As the entropy effect is directly associated with the temperature, the H solubility in W is strongly dependent on the temperature and the magnitude of the H solubility is increased from 3 × 10 at 300 K to 1.1 × 10 at 1800 K under strain free conditions. The results also show that external strain can also play an important role in changing the H solution behavior in W. Tensile strain promotes the H solubility while compressive strain suppresses the solution of H.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/d0cp02878a | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Probing London Dispersion in Proton-Bound Onium Ions: Are Alkyl-Alkyl Steric Interactions Reliably Modeled?
J Am Chem Soc
January 2025
Laboratorium für Organische Chemie, Department of Chemistry and Applied Biosciences, ETH Zürich, Zürich 8093, Switzerland.
We report spectroscopic and spectrometric experiments that probe the London dispersion interaction between -butyl substituents in three series of covalently linked, protonated -pyridines in the gas phase. Molecular ions in the three test series, along with several reference molecules for control, were electrosprayed from solution into the gas phase and then probed by infrared multiphoton dissociation spectroscopy and trapped ion mobility spectrometry. The observed N-H stretching frequencies provided an experimental readout diagnostic of the ground-state geometry of each ion, which could be furthermore compared to a second, independent structural readout via the collision cross section.
View Article and Find Full Text PDFComparative Evaluation of Surface Roughness and Color Stability of Polyetheretherketone with Conventional Interim Prosthetic Materials: An Study.
J Contemp Dent Pract
October 2024
Department of Prosthodontics, Government Dental College, Kozhikode, Kerala, India, Orcid: https://orcid.org/0000-0003-1456-3851.
Aim: The aim of this study was to compare the surface roughness and color stability of polyetheretherketone (PEEK) with those of conventional interim prosthetic materials like polymethylmethacrylate, bis-acrylic composite, and rubberized diurethane dimethacrylate, following immersion in solutions of varying pH value.
Materials And Methods: A total of 320 circular discs with 10 mm diameter and 2 mm height were divided based on the fabrication ( = 80)-group A: polymethylmethacrylate; group B: bis-acrylic composite; group R: rubberized diurethane; and group P: hot-pressed PEEK-and were subjected to baseline measurement of roughness ( = 40) and color ( = 40) using 3D profilometer and UV-Vis spectrophotometer, respectively. Later, 10 samples from each group were immersed in distilled water, black coffee, green tea, and Pepsi, respectively, for 120 days, and measurements of roughness and color were repeated.
Novel Nonaqueous PD/PZ/NMP Absorbent for Energy-Efficient CO Capture: Insights into the Crystal-Phase Regulation Mechanism of the Powdery Product.
Environ Sci Technol
January 2025
School of Environmental Science and Engineering, Shenzhen Key Laboratory of Municipal Solid Waste Recycling Technology and Management, Southern University of Science and Technology, Shenzhen 518055, China.
Solid-liquid biphasic absorbents are a promising solution for overcoming the high-energy consumption challenge faced by liquid amine-based CO capture technologies. However, their practical applications are often hindered by difficulties in separating viscous solid-phase products. This study introduces a novel nonaqueous absorbent system (PD/PZ/NMP) composed of 4-amino-1-methylpiperidine (PD), piperazine (PZ), and -methyl-2-pyrrolidone (NMP), engineered to produce easily separable powdery products.
View Article and Find Full Text PDFSelf-Supported α-MoB/β-MoB Ceramic Electrodes for Efficient High-Current-Density Hydrogen Evolution in Acidic, Neutral, and Alkaline pH-Values.
ACS Appl Mater Interfaces
January 2025
Department of Materials Science and Engineering, University of Ioannina, GR-451 10 Ioannina, Greece.
This paper describes the production and high-current-density hydrogen evolution reaction (HER) performance in the whole pH range (from acidic to basic pH values) of self-supported α-MoB/β-MoB ceramic electrodes, aiming for use in industrial electrocatalytic water splitting. Tape-casting and phase-inversion process, followed by sintering, were employed to synthesize self-supported β-MoB ceramic electrodes, which exhibited well arranged large finger-like pores, providing numerous active sites and channels for electrolyte entry and hydrogen release. The reaction between β-MoB and the sintering aid of MoO produces α-MoB/β-MoB heterojunctions, which significantly improve the electrocatalytic performance.
View Article and Find Full Text PDFPhysical, chemical and biological properties of MTA Angelus and novel AGM MTA: an in vitro analysis.
BMC Oral Health
January 2025
School of Dentistry, Shahid Beheshti University of Medical Sciences, Tehran, Iran.
Introduction: Mineral trioxide aggregate (MTA) is a calcium silicate-based cement that has changed conventional dental therapeutic approaches. This study aimed to evaluate physical, chemical and biological properties of novel AGM MTA, in comparison with MTA Angelus.
Methods: The samples were prepared according to the manufacturer's instructions.
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!