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。Migration energy of a self-interstitial atom in α-iron estimated by in situ observation of interstitial clusters at low temperatures using high-voltage electron microscopy
Y. Abe et al.
PHILOSOPHICAL MAGAZINE (2021)
Optimized interatomic potential for atomistic simulation of Zr-Nb alloy
S. Starikov et al.
COMPUTATIONAL MATERIALS SCIENCE (2021)
Effects of orientation, lattice defects and temperature on plasticity and phase transition in ramp-compressed single crystal iron
N. Amadou et al.
COMPUTATIONAL MATERIALS SCIENCE (2020)
Performance and Cost Assessment of Machine Learning Interatomic Potentials
Yunxing Zuo et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Atomistic description of self-diffusion in molybdenum: A comparative theoretical study of non-Arrhenius behavior
Daria Smirnova et al.
PHYSICAL REVIEW MATERIALS (2020)
Neural network atomic potential to investigate the dislocation dynamics in bcc iron
Hideki Mori et al.
PHYSICAL REVIEW MATERIALS (2020)
Atomic Diffusion in α-iron across the Curie Point: An Efficient and Transferable Ab Initio-Based Modeling Approach
Anton Schneider et al.
PHYSICAL REVIEW LETTERS (2020)
Gaussian approximation potentials for body-centered-cubic transition metals
J. Byggmastar et al.
PHYSICAL REVIEW MATERIALS (2020)
Effect of non-Heisenberg magnetic interactions on defects in ferromagnetic iron
Jacob B. J. Chapman et al.
PHYSICAL REVIEW B (2020)
BOPfox program for tight-binding and analytic bond-order potential calculations
T. Hammerschmidt et al.
COMPUTER PHYSICS COMMUNICATIONS (2019)
Collision cascades overlapping with self-interstitial defect clusters in Fe and W
J. Byggmastar et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2019)
Analyzing the cross slip motion of screw dislocations at finite temperatures in body-centered-cubic metals: molecular statics and dynamics studies
Tomoaki Suzudo et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2019)
Transferability in interatomic potentials for carbon
Carla de Tomas et al.
CARBON (2019)
Physically informed artificial neural networks for atomistic modeling of materials
G. P. Purja Pun et al.
NATURE COMMUNICATIONS (2019)
Effect of stress on vacancy formation and migration in body-centered-cubic metals
Pui-Wai Ma et al.
PHYSICAL REVIEW MATERIALS (2019)
Introducing a method of constructing realistic closed cell nano-porous iron crystals and MD simulations to investigate the influence of the system size on the stability and the mechanical properties
M. Hummel et al.
COMPUTATIONAL MATERIALS SCIENCE (2019)
Universality of point defect structure in body-centered cubic metals
Pui-Wai Ma et al.
PHYSICAL REVIEW MATERIALS (2019)
Martensitic transition in Fe via Bain path at finite temperatures: A comprehensive first-principles study
Kang Wang et al.
ACTA MATERIALIA (2018)
Grain growth kinetics in submicrometer-scale molecular dynamics simulation
Shin Okita et al.
ACTA MATERIALIA (2018)
Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations
D. E. Smirnova et al.
COMPUTATIONAL MATERIALS SCIENCE (2018)
On the performance of interatomic potential models of iron: Comparison of the phase diagrams
Livia B. Partay
COMPUTATIONAL MATERIALS SCIENCE (2018)
Imeall: A computational framework for the calculation of the atomistic properties of grain boundaries
H. Lambert et al.
COMPUTER PHYSICS COMMUNICATIONS (2018)
A tungsten-rhenium interatomic potential for point defect studies
Wahyu Setyawan et al.
JOURNAL OF APPLIED PHYSICS (2018)
Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics
J. Tranchida et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2018)
Molecular dynamics study of the interaction between nanoscale interstitial dislocation loops and grain boundaries in BCC iron
N. Gao et al.
JOURNAL OF NUCLEAR MATERIALS (2018)
Atomistic simulation of cubic and tetragonal phases of U-Mo alloy: Structure and thermodynamic properties
S. V. Starikov et al.
JOURNAL OF NUCLEAR MATERIALS (2018)
Molecular dynamics for near melting temperatures simulations of metals using modified embedded-atom method
S. Alireza Etesami et al.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2018)
Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants
Lucas M. Hale et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2018)
Kinetics of self-interstitial migration in bcc and fcc transition metals
S. Bukkuru et al.
MATERIALS RESEARCH EXPRESS (2018)
Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron
Daniele Dragoni et al.
PHYSICAL REVIEW MATERIALS (2018)
New interatomic potential for simulation of pure magnesium and magnesium hydrides
D. E. Smirnova et al.
COMPUTATIONAL MATERIALS SCIENCE (2018)
{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials
Johannes J. Moeller et al.
PHYSICAL REVIEW MATERIALS (2018)
Solving Controversies on the Iron Phase Diagram Under High Pressure
Guillaume Morard et al.
GEOPHYSICAL RESEARCH LETTERS (2018)
Shockwave generates < 100 > dislocation loops in bcc iron
Qing Peng et al.
NATURE COMMUNICATIONS (2018)
Geometries of edge and mixed dislocations in bcc Fe from first-principles calculations
Michael R. Fellinger et al.
PHYSICAL REVIEW MATERIALS (2018)
Lattice relaxations in disordered Fe-based materials in the paramagnetic state from first principles
Davide Gambino et al.
PHYSICAL REVIEW B (2018)
Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni
Yilun Gong et al.
PHYSICAL REVIEW B (2018)
Molecular dynamics simulation of BCC Ta with coherent twin boundaries under nanoindentation
Cheng Huang et al.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING (2017)
Atomic behaviors of crack propagation in bcc iron under dynamic loading rate with rectangular fluctuation
Zhifu Zhao et al.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING (2017)
Probing the limits of metal plasticity with molecular dynamics simulations
Luis A. Zepeda-Ruiz et al.
NATURE (2017)
Force-matched empirical potential for martensitic transitions and plastic deformation in Ti-Nb alloys
Robert C. Ehemann et al.
PHYSICAL REVIEW B (2017)
Dynamic simulation of structural phase transitions in magnetic iron
Pui-Wai Ma et al.
PHYSICAL REVIEW B (2017)
Diffusion coefficients of transition metals in fcc cobalt
S. Shahab Naghavi et al.
ACTA MATERIALIA (2017)
Nanoscratching of iron: A novel approach to characterize dislocation microstructures
Nina Gunkelmann et al.
COMPUTATIONAL MATERIALS SCIENCE (2017)
Stress-assisted grain growth in nanocrystalline metals: Grain boundary mediated mechanisms and stabilization through alloying
Yang Zhang et al.
ACTA MATERIALIA (2017)
Cohesive law describing crack growth at iron/precipitate interfaces
Astrid Elzas et al.
COMPUTATIONAL MATERIALS SCIENCE (2017)
Influence of magnetic excitations on the phase stability of metals and steels
F. Koermann et al.
CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE (2016)
Surface effects and statistical laws of defects in primary radiation damage: Tungsten vs. iron
A. E. Sand et al.
EPL (2016)
The atomistic simulation of pressure-induced phase transition in uranium mononitride
V. I. Tseplyaev et al.
JOURNAL OF NUCLEAR MATERIALS (2016)
Plastic anisotropy and dislocation trajectory in BCC metals
Lucile Dezerald et al.
NATURE COMMUNICATIONS (2016)
Molecular dynamics simulation of primary radiation damage in Fe-Cr alloy
K. P. Zolnikov et al.
XXXI INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER (ELBRUS 2016) (2016)
Quasiparticle bands and structural phase transition of iron from Gutzwiller density-functional theory
Tobias Schickling et al.
PHYSICAL REVIEW B (2016)
Bond-order potential for magnetic body-centered-cubic iron and its transferability
Yi-Shen Lin et al.
PHYSICAL REVIEW B (2016)
Impact of local magnetism on stacking fault energies: A first-principles investigation for fcc iron
I. Bleskov et al.
PHYSICAL REVIEW B (2016)
Ab initio scaling laws for the formation energy of nanosized interstitial defect clusters in iron, tungsten, and vanadium
R. Alexander et al.
PHYSICAL REVIEW B (2016)
Solidification in a Supercomputer: From Crystal Nuclei to Dendrite Assemblages
Yasushi Shibuta et al.
JOM (2015)
Investigation of point defects diffusion in bcc uranium and U-Mo alloys
D. E. Smirnova et al.
JOURNAL OF NUCLEAR MATERIALS (2015)
Effects of applied strain on radiation damage generation in body centered cubic iron
Benjamin Beeler et al.
JOURNAL OF NUCLEAR MATERIALS (2015)
Classical interaction potentials for diverse materials from ab initio data: a review of potfit
Peter Brommer et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2015)
Thermoelastic properties of α-iron from first-principles
Daniele Dragoni et al.
PHYSICAL REVIEW B (2015)
Ab initio study of the anharmonic lattice dynamics of iron at the γ-δ phase transition
Chao-Sheng Lian et al.
PHYSICAL REVIEW B (2015)
Quantitative modeling of the equilibration of two-phase solid-liquid Fe by atomistic simulations on diffusive time scales
Ebrahim Asadi et al.
PHYSICAL REVIEW B (2015)
Formation of prismatic loops from C15 Laves phase interstitial clusters in body-centered cubic iron
Yongfeng Zhang et al.
SCRIPTA MATERIALIA (2015)
First principles phonon calculations in materials science
Atsushi Togo et al.
SCRIPTA MATERIALIA (2015)
Homogeneous nucleation and microstructure evolution in million-atom molecular dynamics simulation
Yasushi Shibuta et al.
SCIENTIFIC REPORTS (2015)
Contribution of the entropy on the thermodynamic equilibrium of vacancies in nickel
Arnaud Metsue et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Vacancy migration energy dependence on local chemical environment in Fe-Cr alloys: A Density Functional Theory study
D. Costa et al.
JOURNAL OF NUCLEAR MATERIALS (2014)
Stability of self-interstitial clusters with C15 Laves phase structure in iron
L. Dezerald et al.
JOURNAL OF NUCLEAR MATERIALS (2014)
A new method for development of bond-order potentials for transition bcc metals
Yi-Shen Lin et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2014)
Comparative study of embedded atom potentials for atomistic simulations of fracture in α-iron
Johannes J. Moeller et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2014)
Impact of electronic correlations on the equation of state and transport in ε-Fe
L. V. Pourovskii et al.
PHYSICAL REVIEW B (2014)
Coarse Graining and Localized Plasticity between Sliding Nanocrystalline Metals
Pedro A. Romero et al.
PHYSICAL REVIEW LETTERS (2014)
Ab initio investigation of the Peierls potential of screw dislocations in bcc Fe and W
Lisa Ventelon et al.
ACTA MATERIALIA (2013)
Considerations for choosing and using force fields and interatomic potentials in materials science and engineering
Chandler A. Becker et al.
CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE (2013)
Spin-lattice dynamics study of vacancy formation and migration in ferromagnetic BCC iron
Haohua Wen et al.
JOURNAL OF NUCLEAR MATERIALS (2013)
Assessment of interatomic potentials for atomistic analysis of static and dynamic properties of screw dislocations in W
D. Cereceda et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2013)
Atomistic aspects of 1/2 ⟨1 1 1⟩ screw dislocation behavior in α-iron and the derivation of microscopic yield criterion
Z. M. Chen et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2013)
Peierls potential of screw dislocations in bcc transition metals: Predictions from density functional theory
Christopher R. Weinberger et al.
PHYSICAL REVIEW B (2013)
Melting of Iron at Earth's Inner Core Boundary Based on Fast X-ray Diffraction
S. Anzellini et al.
SCIENCE (2013)
Large-scale Molecular Dynamics Study on Evolution of Grain Boundary Groove of Iron
Yasushi Shibuta et al.
ISIJ INTERNATIONAL (2012)
Ab initio investigation of radiation defects in tungsten: Structure of self-interstitials and specificity of di-vacancies compared to other bcc transition metals
Lisa Ventelon et al.
JOURNAL OF NUCLEAR MATERIALS (2012)
Advancing density functional theory to finite temperatures: methods and applications in steel design
T. Hickel et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2012)
Quantum effect on thermally activated glide of dislocations
Laurent Proville et al.
NATURE MATERIALS (2012)
Influence of the picosecond defect distribution on damage accumulation in irradiated α-Fe
C. Bjorkas et al.
PHYSICAL REVIEW B (2012)
Irradiation-Induced Formation of Nanocrystallites with C15 Laves Phase Structure in bcc Iron
M. -C. Marinica et al.
PHYSICAL REVIEW LETTERS (2012)
The potential of atomistic simulations and the knowledgebase of interatomic models
E. B. Tadmor et al.
JOM (2011)
Optimization of the magnetic potential for α-Fe
S. Chiesa et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2011)
Valence-dependent analytic bond-order potential for magnetic transition metals
Ralf Drautz et al.
PHYSICAL REVIEW B (2011)
Magnetic Bond-Order Potential for Iron
M. Mrovec et al.
PHYSICAL REVIEW LETTERS (2011)
Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project
L. Malerba et al.
JOURNAL OF NUCLEAR MATERIALS (2010)
Comparison of empirical interatomic potentials for iron applied to radiation damage studies
L. Malerba et al.
JOURNAL OF NUCLEAR MATERIALS (2010)
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
Albert P. Bartok et al.
PHYSICAL REVIEW LETTERS (2010)
Semi-empirical atomistic study of point defect properties in BCC transition metals
Par A. T. Olsson
COMPUTATIONAL MATERIALS SCIENCE (2009)
Effect of magnetic state on the γ-α transition in iron: First-principles calculations of the Bain transformation path
S. V. Okatov et al.
PHYSICAL REVIEW B (2009)
Molecular dynamics modeling of self-diffusion along a triple junction
T. Frolov et al.
PHYSICAL REVIEW B (2009)
Solid-solid phase transitions and phonon softening in an embedded-atom method model for iron
Luis Sandoval et al.
PHYSICAL REVIEW B (2009)
Atomistic simulation of the premelting of iron and aluminum: Implications for high-pressure melting-curve measurements
Sergey V. Starikov et al.
PHYSICAL REVIEW B (2009)
Interactions between lattice dislocations and twin boundaries in tungsten: A comparative atomistic simulation study
M. Mrovec et al.
PHILOSOPHICAL MAGAZINE (2009)
Large-scale simulation of the spin-lattice dynamics in ferromagnetic iron
Pui-Wai Ma et al.
PHYSICAL REVIEW B (2008)
Self-trapped interstitial-type defects in iron
D. A. Terentyev et al.
PHYSICAL REVIEW LETTERS (2008)
Grain boundary self-diffusion in high purity iron
A. Inoue et al.
ACTA MATERIALIA (2007)
Analytic bond-order potential for bcc and fcc iron -: comparison with established embedded-atom method potentials
Michael Mueller et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2007)
Potfit:: effective potentials from ab initio data
Peter Brommer et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2007)
Dimensionality of interstitial cluster motion in bcc-Fe
D. A. Terentyev et al.
PHYSICAL REVIEW B (2007)
Core structure and Peierls potential of screw dislocations in alpha-Fe from first principles: cluster versus dipole approaches
Lisa Ventelon et al.
JOURNAL OF COMPUTER-AIDED MATERIALS DESIGN (2007)
Elastic constants of monocrystal iron from 3 to 500 K
J. J. Adams et al.
JOURNAL OF APPLIED PHYSICS (2006)
Embedded-atom potential for Fe and its application to self-diffusion on Fe(100)
H. Chamati et al.
SURFACE SCIENCE (2006)
Simulation of screw dislocation motion in iron by molecular dynamics simulations
C Domain et al.
PHYSICAL REVIEW LETTERS (2005)
Phase stability in the Fe-Ni system: Investigation by first-principles calculations and atomistic simulations
Y Mishin et al.
ACTA MATERIALIA (2005)
Grain boundary self-diffusion in Ni: Effect of boundary inclination
MI Mendelev et al.
JOURNAL OF MATERIALS RESEARCH (2005)
Lattice constant of iron and austenite including its supersaturation phase of carbon
I Seki et al.
ISIJ INTERNATIONAL (2005)
Multiscale modelling of defect kinetics in irradiated iron
CC Fu et al.
NATURE MATERIALS (2005)
Stability and mobility of self-interstitials and small interstitial clusters in alpha-iron: ab initio and empirical potential calculations
F Willaime et al.
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS (2005)
Stability and mobility of mono- and di-interstitials in α-Fe -: art. no. 175503
CC Fu et al.
PHYSICAL REVIEW LETTERS (2004)
Calibration of the differential dilatometric measurement signal upon heating and cooling; thermal expansion of pure iron
YC Liu et al.
THERMOCHIMICA ACTA (2004)
Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers
XW Zhou et al.
PHYSICAL REVIEW B (2004)
Dynamic transitions from smooth to rough to twinning in dislocation motion
J Marian et al.
NATURE MATERIALS (2004)
Grain boundary self-diffusion in α-iron of different purity:: effect of dislocation enhanced diffusion
SV Divinski et al.
ZEITSCHRIFT FUR METALLKUNDE (2004)
A phenomenological theory of damping in ferromagnetic materials
TL Gilbert
IEEE TRANSACTIONS ON MAGNETICS (2004)
Development of new interatomic potentials appropriate for crystalline and liquid iron
MI Mendelev et al.
PHILOSOPHICAL MAGAZINE (2003)
Atomistic study of non-Schmid effects in the plastic yielding of bcc metals
K Ito
PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES (2001)
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)