4.0 Article

Dynamic and kinetic properties of point defects in γ U-10Mo: a molecular dynamics study

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。
Article Physics, Applied

Xenon mobility in γ-uranium and uranium-molybdenum alloys

A. Rafi M. Iasir et al.

Summary: In this study, the migration energies of xenon and molybdenum in bcc uranium and U-Mo alloys were investigated. The results showed that the solute-vacancy binding energy in bcc uranium is higher than in other bcc metals, and the migration energy of molybdenum is higher than that of xenon, indicating that xenon is more mobile than molybdenum in bcc uranium. The presence of molybdenum in U-Mo alloys reduces the mobility of xenon.

JOURNAL OF APPLIED PHYSICS (2022)

Article Materials Science, Multidisciplinary

Radiation driven diffusion in gamma U-Mo

Benjamin Beeler et al.

Summary: Monolithic U-Mo alloy fuel design has been chosen for conversion of U.S. High-Performance Research Reactors, with a focus on the significant swelling during operation at high fission densities. Accurate prediction of fuel evolution under irradiation requires incorporation of correct thermodynamic and kinetic properties into modeling codes, particularly accurate representation of diffusion for determining fission gas swelling rate and local microstructural evolution. This work presents molecular dynamics simulations of radiation driven diffusion in U-Mo nuclear fuels to determine diffusion coefficients applicable under irradiation.

JOURNAL OF NUCLEAR MATERIALS (2021)

Article Materials Science, Multidisciplinary

Computational study of crystal defect formation in Mo by a machine learning molecular dynamics potential

F. J. Dominguez-Gutierrez et al.

Summary: This study used classical molecular dynamics simulations to investigate the damage in crystalline molybdenum material samples caused by neutron bombardment. The results showed that the formation of Frenkel pairs followed a sublinear scaling law with increasing PKA energy, indicating the advantages and limits of utilizing machine learning-based potentials for MD simulations.

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2021)

Article Materials Science, Multidisciplinary

Tuneable correlated disorder in alloys

D. Chaney et al.

Summary: This study conducted extensive X-ray scattering analysis on the stable alloy U1-xMox, revealing a new form of tunable correlated disorder and a strong disorder-phonon coupling mechanism. These findings offer a new design strategy for phonon engineering and can be crucial in the development of future functional materials.

PHYSICAL REVIEW MATERIALS (2021)

Article Materials Science, Multidisciplinary

Defect dynamics in γ-U, Mo, and their alloys

Miaomiao Jin et al.

Summary: The migration of defects in U-Mo alloys and pure metals is found to be composition-dependent, with point defect migration strongly correlated and mediated by minor atoms in alloys. Interstitial dumbbells and vacancies migrate through preferred paths, with vacancies and interstitials showing comparable diffusivity in U-rich systems. Defect diffusivity can be adjusted based on alloy composition.

JOURNAL OF NUCLEAR MATERIALS (2021)

Article Materials Science, Multidisciplinary

An atomistic study of defect energetics and diffusion with respect to composition and temperature in γU and γU-Mo alloys

Gyuchul Park et al.

Summary: This study investigated the properties of point defects in gamma U and gamma U-xMo alloys through molecular dynamics simulations. The results show that vacancy formation energy was higher than self-interstitial formation energy in the evaluated temperature range. In gamma U-xMo, vacancy formation energy decreased with increasing Mo content, while self-interstitial formation energy increased.

JOURNAL OF NUCLEAR MATERIALS (2021)

Article Chemistry, Physical

First-Principles Calculations of the Diffusivity of Interstitial Helium in Alpha-U Considering Anisotropy, Isotope Effects, and Quantum Effects

Jae-Hyuk Kim et al.

Summary: The interstitial migration of helium in alpha-U was studied using first-principles calculations. Different diffusion directions and strengths of helium in the lattice were found at various temperatures.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Article Materials Science, Multidisciplinary

Atomic Simulations of U-Mo under Irradiation: A New Angular Dependent Potential

Wenhong Ouyang et al.

Summary: Uranium-Molybdenum alloy is a promising option in the production of metallic nuclear fuels, with the introduction of Molybdenum enhancing mechanical properties. However, there are few potential options for molecular dynamics simulations of U and its alloys due to difficulties in describing directional effects within atomic interactions. A new angular dependent potential formalism has been proposed and applied to describe the U-Mo systems, achieving moderately accurate reproduction of macroscopic properties and improving the accuracy of describing threshold displacement energy surface. Simulation of primary radiation damage in solid solutions of the U-Mo system showed an increase in residual defect population as Mo content decreases, indicating the negative role of Mo depletion in mitigating irradiation damage.

METALS (2021)

Article Physics, Applied

Study on displacement cascade and tensile simulation by molecular dynamics: Formation and properties of point defects

Pandong Lin et al.

Summary: The molecular dynamics method is used to study irradiation-induced damage, showing that an increase in PKA energy, vacancy concentration, and tensile pre-strain leads to more defects, while an increase in temperature reduces defect numbers. Tensile tests indicate that the mechanical properties of irradiated Fe decrease with an increase in Frenkel pairs.

INTERNATIONAL JOURNAL OF MODERN PHYSICS B (2021)

Article Materials Science, Multidisciplinary

A novel displacement cascade driven irradiation creep mechanism in α-zirconium: A molecular dynamics study

Nargisse Khiara et al.

JOURNAL OF NUCLEAR MATERIALS (2020)

Article Materials Science, Multidisciplinary

Defect cluster and nonequilibrium gas bubble associated growth in irradiated UMo fuels - A cluster dynamics and phase field model

Shenyang Hu et al.

JOURNAL OF NUCLEAR MATERIALS (2020)

Article Materials Science, Multidisciplinary

Molecular dynamics simulation of displacement cascades in B2 NiAl

N. T. H. Trung et al.

LETTERS ON MATERIALS (2019)

Article Multidisciplinary Sciences

Improving atomic displacement and replacement calculations with physically realistic damage models

Kai Nordlund et al.

NATURE COMMUNICATIONS (2018)

Article Materials Science, Multidisciplinary

Comparative study of displacement cascades simulated with 'magnetic' potentials and Mendelev-type potential in α-Fe

Chan Gao et al.

JOURNAL OF NUCLEAR MATERIALS (2017)

Article Multidisciplinary Sciences

Fractal analysis of collision cascades in pulsed-ion-beamirradiated solids

J. B. Wallace et al.

SCIENTIFIC REPORTS (2017)

Proceedings Paper Nuclear Science & Technology

Modeling and Simulation of Primary Damage and Structure Evolution in Ceramics and Metals

Fei Gao

MINOS 2ND INTERNATIONAL WORKSHOP, IRRADIATION OF NUCLEAR MATERIALS: FLUX AND DOSE EFFECTS (2016)

Article Nuclear Science & Technology

IRRADIATION PERFORMANCE OF U-Mo MONOLITHIC FUEL

M. K. Meyer et al.

NUCLEAR ENGINEERING AND TECHNOLOGY (2014)

Article Instruments & Instrumentation

Molecular dynamics simulation of displacement cascades in U-Mo alloys

Xiao-Feng Tian et al.

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS (2014)

Article Materials Science, Multidisciplinary

A ternary EAM interatomic potential for U-Mo alloys with xenon

D. E. Smirnova et al.

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2013)

Article Materials Science, Multidisciplinary

Microstructural study of gamma phase stability in U-9 wt.% Mo alloy

S. Neogy et al.

JOURNAL OF NUCLEAR MATERIALS (2012)

Article Chemistry, Physical

Effect of molybdenum addition on metastability of cubic γ-uranium

V. P. Sinha et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2010)

Article Chemistry, Physical

Phase transformation of metastable cubic γ-phase in U-Mo alloys

V. P. Sinha et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2010)

Article Materials Science, Multidisciplinary

Physical properties of monolithic U8 wt.%-Mo

R. M. Hengstler et al.

JOURNAL OF NUCLEAR MATERIALS (2010)

Article Materials Science, Multidisciplinary

Thermo-physical properties of DU-10 wt.% Mo alloys

Douglas E. Burkes et al.

JOURNAL OF NUCLEAR MATERIALS (2010)

Article Materials Science, Multidisciplinary

Atomistic study of multimechanism diffusion by self-interstitial defects in α-Fe

N. Anento et al.

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2010)

Article Computer Science, Interdisciplinary Applications

A space-time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation

Aiichiro Nakano

COMPUTER PHYSICS COMMUNICATIONS (2008)

Article Chemistry, Physical

Optimization methods for finding minimum energy paths

Daniel Sheppard et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Materials Science, Multidisciplinary

Systematic group-specific trends for point defects in bcc transition metals: An ab initio study

D. Nguyen-Manh et al.

JOURNAL OF NUCLEAR MATERIALS (2007)

Article Materials Science, Multidisciplinary

Dimensionality of interstitial cluster motion in bcc-Fe

D. A. Terentyev et al.

PHYSICAL REVIEW B (2007)

Article Materials Science, Multidisciplinary

An embedded-atom potential for the Cu-Ag system

PL Williams et al.

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2006)

Article Materials Science, Multidisciplinary

Molecular dynamics simulation of displacement cascades in α-Fe:: A critical review

L. Malerba

JOURNAL OF NUCLEAR MATERIALS (2006)

Article Nanoscience & Nanotechnology

Multi-scale modelling of defect behavior in bcc transition metals and iron alloys for future fusion power plants

D. Nguyen-Manh et al.

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING (2006)

Article Materials Science, Multidisciplinary

Self-interstitial atom defects in bcc transition metals: Group-specific trends

D Nguyen-Manh et al.

PHYSICAL REVIEW B (2006)

Article Physics, Multidisciplinary

Stability and mobility of mono- and di-interstitials in α-Fe -: art. no. 175503

CC Fu et al.

PHYSICAL REVIEW LETTERS (2004)

Article Materials Science, Multidisciplinary

Molecular dynamics studies of displacement cascades in the uranium dioxide matrix

L Van Brutzel et al.

PHILOSOPHICAL MAGAZINE (2003)

Article Materials Science, Multidisciplinary

Coherent motion of interstitial defects in a crystalline material

SL Dudarev

PHILOSOPHICAL MAGAZINE (2003)

Article Materials Science, Multidisciplinary

Modeling the microstructural evolution in bcc-Fe during irradiation using kinetic Monte Carlo computer simulation

N Soneda et al.

JOURNAL OF NUCLEAR MATERIALS (2003)

Article Materials Science, Multidisciplinary

Migration kinetics of the self-interstitial atom and its clusters in bce Fe

N Soneda et al.

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES (2001)