☆ 4.6 Article

Investigations on mechanical, thermodynamic and surface properties of U-Si alloys

VACUUM (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Review Physics, Multidisciplinary

First-principles Phonon Calculations with Phonopy and Phono3py

Atsushi Togo

Summary: With the advancement of calculation methods and increasing computer power, first-principles phonon calculations are becoming more accurate in predicting the harmonic, quasi-harmonic, and anharmonic phonon properties of crystals. This review examines the basic formulas for phonon properties and provides examples of phonon calculations using the phonon calculation codes, phonopy and phono3py, combined with first-principles calculations. The automation of first-principles phonon calculations is of great interest to the scientific community, and this review also presents several practical applications of this automated approach.

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN (2023)

添加到收藏夹

Article Materials Science, Multidisciplinary

First-principles study on physical properties of actinide-based ternary (UC)mAl3C2 (m=1, 2, 3) carbides

Muhammad Nadeem et al.

Summary: The physical properties of (UC)mAl3C2 (m = 1, 2, 3) carbides were calculated using Wien2k simulation code, and the results were discussed in this paper. The mechanical and thermodynamic stability of ternary UAl3C3, U2Al3C4, and U3Al3C5 carbides was confirmed. The calculated properties showed that these carbides have conducting nature and ability to reduce solar radiation. The results suggest that these carbides could be suitable candidates for electronic, optical, energy storage, and thermal barrier coating materials.

VACUUM (2023)

添加到收藏夹

Article Chemistry, Physical

High-Temperature Mechanical and Dynamical Properties of γ-(U,Zr) Alloys

Jiang-Jiang Ma et al.

Summary: In this study, molecular dynamics simulations were performed to investigate the mechanical and dynamical stabilities of gamma-(U,Zr) alloys under high temperatures. The results showed that gamma-U, beta-Zr, and gamma-(U,Zr) were all mechanically and dynamically stable at 1200 K. The alloying treatment with Zr effectively improved the mechanical strength and melting points of gamma-U, making it more suitable for nuclear reactors.

MATERIALS (2023)

添加到收藏夹

Article Materials Science, Multidisciplinary

The interaction of oxygen with the ?-U (001) and (110) surfaces: An ab initio study

Chenglong Qin et al.

Summary: The reactions between gamma-U (001) and (110) surfaces and O2 were studied using density functional theory (DFT), ab initio thermodynamic methods, and ab initio molecular dynamics simulations (AIMD). The adsorption, dissociation, and diffusion of O2 on the surfaces were investigated. The research provides insights into surface oxidation corrosion and suggests an initial process of surface corrosion involving O2 physical adsorption, dissociation, surface diffusion, and subsurface penetration.

COMPUTATIONAL MATERIALS SCIENCE (2023)

添加到收藏夹

Article Materials Science, Multidisciplinary

The adsorption properties of O atom and O2 molecule on UC(001) surface: A DFT study

Chenglong Qin et al.

Summary: Density functional theory (DFT) calculations were used to study reactions on the surface of uranium monocarbide (UC) when in contact with O atoms and O2 molecules. The study found that the conventional GGA method can provide reasonable results for surface systems. The adsorption of O atoms was found to vary depending on coverage, with preference for adsorption at the hollow sites for 1 and 0.5 monolayers (ML) and atop the U atom for 0.25 ML. The diffusion properties of O atoms on the surface were found to be different for different diffusion paths. Surface adsorption of O2 was non-dissociative when adsorbed atop the U atom, but dissociative for other sites.

VACUUM (2023)

添加到收藏夹

Article Physics, Condensed Matter

High Pressure and Temperature Dependence of the Structural, Electronic, Thermal and Transport Properties of U3Si2: Computational Insights

Mohamed Khalfa et al.

Summary: This study investigates the structural, electrical, thermodynamic, and transport features of U3Si2 compound using density functional theory. The results reveal that U3Si2 behaves as a metallic complex and exhibits different thermal properties and electron transport parameters at different temperatures and pressures.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Investigations of the stability and electronic structures of U3Si2-Al: A first-principles study

Xinyu Chen et al.

Summary: This study explores the pathway of changing fuel properties through aluminum doping, screening out stable U3Si2-Al structures through calculations and finding the formation of covalent and metallic bonds.

CHEMICAL PHYSICS (2021)

添加到收藏夹

Review Materials Science, Multidisciplinary

Challenges and opportunities to alloyed and composite fuel architectures to mitigate high uranium density fuel oxidation: uranium silicide

Adrian Gonzales et al.

Summary: This article discusses the challenges and opportunities of alloyed and composite fuel architectures designed to mitigate fuel oxidation during cladding breech in water-cooled reactors, focusing on the oxidation performance of uranium silicide. It also presents the potential deployment of high uranium density fuels and covers the materials and techniques for improving oxidation/corrosion behavior in light water reactors.

JOURNAL OF NUCLEAR MATERIALS (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

Grain boundary properties of elemental metals

Hui Zheng et al.

ACTA MATERIALIA (2020)

添加到收藏夹

Article Materials Science, Multidisciplinary

Thermal and mechanical properties of U3Si2: A combined ab-initio and molecular dynamics study

T. P. Kaloni et al.

JOURNAL OF NUCLEAR MATERIALS (2020)

添加到收藏夹

Article Materials Science, Multidisciplinary

Phase stability of U5Si4, USi, and U2Si3 in the uranium-silicon system

Tashiema L. Ulrich et al.

JOURNAL OF NUCLEAR MATERIALS (2020)

添加到收藏夹

Article Materials Science, Multidisciplinary

Enthalpies of formation and phase stability relations of USi, U3Si5 and U3Si2

Cheng-Kai Chung et al.

JOURNAL OF NUCLEAR MATERIALS (2019)

添加到收藏夹

Article Chemistry, Physical

DFT plus U Study of the Adsorption and Dissociation of Water on Clean, Defective, and Oxygen-Covered U3Si2{001}, {110}, and {111} Surfaces

Ericmoore Jossou et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

添加到收藏夹

Article Materials Science, Multidisciplinary

Anisotropic thermophysical properties of U3Si2 fuel: An atomic scale study

Ericmoore Jossou et al.

JOURNAL OF NUCLEAR MATERIALS (2019)

添加到收藏夹

Article Chemistry, Physical

Anisotropic work function of elemental crystals

Richard Tran et al.

SURFACE SCIENCE (2019)

添加到收藏夹

Article Materials Science, Multidisciplinary

Investigation of the on-site Coulomb correction and temperature dependence of the stability of U-Si phases using DFT plus U

V Kocevski et al.

JOURNAL OF NUCLEAR MATERIALS (2019)

添加到收藏夹

Article Materials Science, Multidisciplinary

First-principles study of surface properties of uranium silicides

Zhi-Gang Mei et al.

JOURNAL OF NUCLEAR MATERIALS (2019)

添加到收藏夹

Article Materials Science, Multidisciplinary

Choosing the correct strong correlation correction for U3Si2: Influence of magnetism

Huan Liu et al.

JOURNAL OF NUCLEAR MATERIALS (2019)

添加到收藏夹

Article Chemistry, Physical

Structural, electronic, elastic, vibrational and thermodynamic properties of U3Si2: A comprehensive study using DFT

D. Chattaraj et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2018)

添加到收藏夹

Article Materials Science, Multidisciplinary

Determination of elastic properties of polycrystalline U3Si2 using resonant ultrasound spectroscopy

U. Carvajal-Nunez et al.

JOURNAL OF NUCLEAR MATERIALS (2018)

添加到收藏夹

Article Chemistry, Physical

Oxidation behaviour of U3Si2: an experimental and first principles investigation

Ericmoore Jossou et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

添加到收藏夹

Article Materials Science, Multidisciplinary

Stability of U5Si4 phase in U-Si system: Crystal structure prediction and phonon properties using first-principles calculations

D. A. Lopes et al.

JOURNAL OF NUCLEAR MATERIALS (2018)

添加到收藏夹

Article Materials Science, Multidisciplinary

Electronic structure and thermophysical properties of U3Si2: A systematic first principle study

K. Srinivasu et al.

JOURNAL OF NUCLEAR MATERIALS (2018)

添加到收藏夹

Article Materials Science, Multidisciplinary

Hydrogen absorption in U3Si2 and its impact on electronic properties

Silvie Maskova et al.

JOURNAL OF NUCLEAR MATERIALS (2017)

添加到收藏夹

Article Materials Science, Multidisciplinary

First-principles investigations on the electronic structures of U3Si2

Tong Wang et al.

JOURNAL OF NUCLEAR MATERIALS (2016)

添加到收藏夹

Article Materials Science, Multidisciplinary

Phase equilibria in the U-Si system from first-principles calculations

Mark J. Noordhoek et al.

JOURNAL OF NUCLEAR MATERIALS (2016)

添加到收藏夹

Article Materials Science, Multidisciplinary

Critical Poisson's ratio between toughness and brittleness

Jun Cao et al.

PHILOSOPHICAL MAGAZINE LETTERS (2016)

添加到收藏夹

Article Chemistry, Multidisciplinary

Fermi level, work function and vacuum level

Antoine Kahn

MATERIALS HORIZONS (2016)

添加到收藏夹

Article Materials Science, Multidisciplinary

Thermophysical properties of U3Si2 to 1773 K

J. T. White et al.

JOURNAL OF NUCLEAR MATERIALS (2015)

添加到收藏夹

Article Materials Science, Multidisciplinary

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

Shyue Ping Ong et al.

COMPUTATIONAL MATERIALS SCIENCE (2013)

添加到收藏夹

Article Chemistry, Physical

High pressure studies on uranium and thorium silicide compounds: Experiment and theory

S. Yagoubi et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2013)

添加到收藏夹

Article Materials Science, Multidisciplinary

First-principles investigations of the physical properties of binary uranium silicide alloys

Jin Yang et al.

JOURNAL OF NUCLEAR MATERIALS (2013)

添加到收藏夹

Article Materials Science, Multidisciplinary

Microscopic theory of hardness and design of novel superhard crystals

Yongjun Tian et al.

INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

Predicted Lithium-Boron Compounds under High Pressure

Feng Peng et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

添加到收藏夹

Article Materials Science, Multidisciplinary

Thermodynamic study of the U-Si system

A. Berche et al.

JOURNAL OF NUCLEAR MATERIALS (2009)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.