4.6 Article

Microstructural evolution of periclase under irradiation by molecular dynamics simulations

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 Computer Science, Interdisciplinary Applications

LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Aidan P. Thompson et al.

Summary: LAMMPS, a classical molecular dynamics simulator released as an open source code in 2004, has gained popularity for its wide variety of particle interaction models, platform compatibility, and user control over simulation details. With contributions from numerous developers, it has grown from 50,000 lines of code to a million today, showcasing new capabilities like dynamic load balancing and quantum-accuracy machine learning interatomic potentials.

COMPUTER PHYSICS COMMUNICATIONS (2022)

Article Materials Science, Multidisciplinary

Molecular dynamics simulations of microstructural evolution of irradiated (U,Pu)O2 studied via simulated XRD patterns

Laurent Van Brutzel et al.

Summary: This article presents molecular dynamics simulations of the microstructural evolution of (U,Pu)O-2 solid solutions under irradiation, and discusses the description of X-ray diffraction patterns for well characterized damage microstructure snapshots. The attempt to correlate the X-ray diffraction peak features with the microstructural evolution at different irradiation doses is emphasized, with particular attention to the swelling effect.

JOURNAL OF NUCLEAR MATERIALS (2022)

Article Physics, Applied

On the relative contributions of point defect clusters to macroscopic swelling of metals

T. Jourdan et al.

Summary: Swelling of metals under irradiation is commonly assessed by calculating the volume fraction of voids, but other clusters may also have an impact on swelling. In this study, calculations in nickel reveal that voids contribute more to swelling than loops and stacking fault tetrahedra.

JOURNAL OF APPLIED PHYSICS (2022)

Article Chemistry, Physical

Site dependence of surface dislocation nucleation in ceramic nanoparticles

Jonathan Amodeo et al.

Summary: The study reveals that in MgO nanocubes, not only the corners but also the edges and side regions are favorable sites for dislocation nucleation, while other locations are inherently unfavorable. This sheds new light on the deformation mechanisms during ceramic nanopowder compaction and sintering processes, based on recent in situ TEM experiments.

NPJ COMPUTATIONAL MATERIALS (2021)

Article Materials Science, Multidisciplinary

Interaction between dislocation and vacancies in magnesium oxide: Insights from atomistic simulations and elasticity theory

Marie Landeiro Dos Reis et al.

Summary: In this study, the interaction between an 1/2 < 110 >{(1) over bar 10} edge dislocation and charged vacancies in MgO was determined using molecular static simulations and elasticity theory. The research highlighted the specific role of the dislocation core structure on the interaction. It was found that the edge dislocation core in MgO has a strong attractive force on vacancies, particularly oxygen vacancies.

PHYSICAL REVIEW MATERIALS (2021)

Article Materials Science, Multidisciplinary

An AIMD plus U simulation of low-energy displacement events in UO2

Ming Jiang et al.

JOURNAL OF NUCLEAR MATERIALS (2020)

Article Materials Science, Multidisciplinary

Rearrangement of interstitial defects in alpha-Fe under extreme condition

A. Chartier et al.

ACTA MATERIALIA (2019)

Article Materials Science, Multidisciplinary

Discovering mechanisms relevant for radiation damage evolution

Blas Pedro Uberuaga et al.

COMPUTATIONAL MATERIALS SCIENCE (2018)

Article Multidisciplinary Sciences

Improving atomic displacement and replacement calculations with physically realistic damage models

Kai Nordlund et al.

NATURE COMMUNICATIONS (2018)

Review Materials Science, Multidisciplinary

Damage characterization of (U,Pu)O2 under irradiation by molecular dynamics simulations

Hector Balboa et al.

JOURNAL OF NUCLEAR MATERIALS (2018)

Article Materials Science, Multidisciplinary

How relative defect migration energies drive contrasting temperature-dependent microstructural evolution in irradiated ceramics

Aurelien Debelle et al.

PHYSICAL REVIEW MATERIALS (2018)

Article Materials Science, Multidisciplinary

Ab initio molecular dynamics simulations of low energy recoil events in MgO

B. A. Petersen et al.

JOURNAL OF NUCLEAR MATERIALS (2017)

Article Nanoscience & Nanotechnology

Point defects and magnetic properties of neutron irradiated MgO single crystal

Mengxiong Cao et al.

AIP ADVANCES (2017)

Article Materials Science, Multidisciplinary

Study of the initial stages of defect generation in ion-irradiated MgO at elevated temperatures using high-resolution X-ray diffraction

Diana Bachiller-Perea et al.

JOURNAL OF MATERIALS SCIENCE (2016)

Article Physics, Applied

Early stages of irradiation induced dislocations in urania

A. Chartier et al.

APPLIED PHYSICS LETTERS (2016)

Article Materials Science, Multidisciplinary

Damage accumulation in MgO irradiated with MeV Au ions at elevated temperatures

Diana Bachiller-Perea et al.

JOURNAL OF NUCLEAR MATERIALS (2016)

Article Materials Science, Multidisciplinary

Atomistic simulations of 1/2⟨110⟩ screw dislocation core in magnesium oxide

Ph. Carrez et al.

COMPUTATIONAL MATERIALS SCIENCE (2015)

Article Physics, Condensed Matter

Charge localization on the hexa-interstitial cluster in MgO

J. Mulroue et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2013)

Article Chemistry, Inorganic & Nuclear

Diffusion model of the non-stoichiometric uranium dioxide

Emily Moore et al.

JOURNAL OF SOLID STATE CHEMISTRY (2013)

Article Instruments & Instrumentation

Electron irradiation damage and color centers of MgO nanocube

Huai-Ruo Zhang et al.

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS (2013)

Article Instruments & Instrumentation

Effect of H and He irradiation on cavity formation and blistering in ceramics

S. J. Zinkle

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS (2012)

Article Materials Science, Multidisciplinary

Modelling the effect of pressure on the critical shear stress of MgO single crystals

J. Amodeo et al.

PHILOSOPHICAL MAGAZINE (2012)

Article Materials Science, Multidisciplinary

Extracting dislocations and non-dislocation crystal defects from atomistic simulation data

Alexander Stukowski et al.

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2010)

Article Instruments & Instrumentation

Displacement threshold and Frenkel pair formation energy in ionic systems

L. Kittiratanawasin et al.

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS (2010)

Article Materials Science, Multidisciplinary

Multi-step damage accumulation in irradiated crystals

Jacek Jagielski et al.

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2009)

Article Physics, Multidisciplinary

Key Role of the Cation Interstitial Structure in the Radiation Resistance of Pyrochlores

Alain Chartier et al.

PHYSICAL REVIEW LETTERS (2009)

Article Nanoscience & Nanotechnology

Kinetically driven point-defect clustering in irradiated MgO by molecular-dynamics simulation

Dilpuneet S. Aidhy et al.

SCRIPTA MATERIALIA (2009)

Article Instruments & Instrumentation

Comparison of ion-induced damage formation in (110) and (100) MgO

E. Wendler et al.

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS (2008)

Article Instruments & Instrumentation

Multi-step mechanism of damage accumulation in irradiated crystals

J. Jagielski et al.

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS (2008)

Article Geochemistry & Geophysics

Pressure effect of self-diffusion in periclase (MgO) by molecular dynamics

Yosuke Ito et al.

JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH (2007)

Article Instruments & Instrumentation

Ion-beam induced effects at 15 K in MgO

E. Wendler et al.

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS (2007)

Article Computer Science, Interdisciplinary Applications

Structure and mobility of radiation-induced defects in MgO

Blas Pedro Uberuaga et al.

JOURNAL OF COMPUTER-AIDED MATERIALS DESIGN (2007)

Article Physics, Applied

Atomistic simulation of amorphization thermokinetics in lanthanum pyrozirconate

JP Crocombette et al.

APPLIED PHYSICS LETTERS (2006)

Article Materials Science, Multidisciplinary

MgO addimer diffusion on MgO(100):: A comparison of ab initio and empirical models -: art. no. 115437

G Henkelman et al.

PHYSICAL REVIEW B (2005)

Article Materials Science, Multidisciplinary

Calculation of the threshold displacement energies in UO2 using ionic potentials

C Meis et al.

JOURNAL OF NUCLEAR MATERIALS (2005)

Article Materials Science, Multidisciplinary

Dynamical simulations of radiation damage and defect mobility in MgO

BP Uberuaga et al.

PHYSICAL REVIEW B (2005)

Article Instruments & Instrumentation

Exploring long-time response to radiation damage in MgO

BP Uberuaga et al.

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS (2005)

Article Physics, Multidisciplinary

Structure and mobility of defects formed from collision cascades in MgO

BP Uberuaga et al.

PHYSICAL REVIEW LETTERS (2004)

Article Materials Science, Multidisciplinary

Effect of neutron irradiation on hardening in MgO crystals -: art. no. 024111

D Cáceres et al.

PHYSICAL REVIEW B (2002)

Article Instruments & Instrumentation

Nanocavity formation processes in MgO(100) by light ion (D, He, Li) and heavy ion (Kr, Cu, Au) implantation

A van Veen et al.

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS (2002)

Article Instruments & Instrumentation

Molecular dynamics study of the threshold displacement energy in MgO

B Park et al.

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS (2000)