Listed below are all of Dr. Xu's publications.
| NO. | Title | Journal | Year | |
|---|---|---|---|---|
| 71 | Deciphering the Multiple Deformation Mechanisms Responsible for Sustained Work Hardening in a FeCrCoNi Medium Entropy Alloy | International Journal of Plasticity, 167, 103663 | 2023 | [PDF] |
| 70 | Saddle point search with dynamic active volume | Computational Materials Science 228, 112354 | 2023 | [PDF] |
| 69 | Compositional effects on dislocation properties in NiCo and NiFe alloys using atomistic simulations | Computational Materials Science 225, 112191 | 2023 | [PDF] |
| 68 | Polarons: Energetics and their structural and electronic effects in ATiO3 perovskite systems | Physical Review Materials 7 (5), 055004 | 2023 | [PDF] |
| 67 | Dislocation loop bias and void swelling in irradiated α-iron from mesoscale and atomistic simulations | Communications Materials 4 (1), 29 | 2023 | [PDF] |
| 66 | Exceptional Soft Magnetic Properties of an Ordered Multi-principal Element Alloy with Disordered Nanoprecipitates | High Entropy Alloy and Materials | 2022 | [PDF] |
| 65 | Discovery of multimechanisms of screw dislocation interaction in bcc iron from open-ended saddle point searches | Physical Review Materials 6 (12), 123602 | 2022 | [PDF] |
| 64 | Using lifetime of point defects for dislocation bias in bcc Fe | Current Opinion in Solid State and Materials Science 26 (5), 101021 | 2022 | [PDF] |
| 63 | Interaction between a dislocation and nanotwin–hcp lamella in Ni-based concentrated alloys from atomistic simulations | Scripta Materialia 218, 114810 | 2022 | [PDF] |
| 62 | Fe30Co40Mn15Al15: A Novel Single-Phase B2 Multi-Principal Component Alloy Soft Magnet | High Entropy Alloys & Materials, 1-14 | 2022 | [PDF] |
| 61 | Capture efficiency and bias from the defect dynamics near grain boundaries in BCC Fe using mesoscale simulations | Journal of Materials Science & Technology 93, 169-177 | 2021 | [PDF] |
| 60 | Saddle point sampling using scaled normal coordinates | Computational Materials Science 200, 110785 | 2021 | [PDF] |
| 59 | Compositional effects on stacking fault energies in Ni-based alloys using first-principles and atomistic simulations | Computational Materials Science 197, 110618 | 2021 | [PDF] |
| 58 | Atomistic modeling of meso-timescale processes with SEAKMC: A perspective and recent developments | Computational Materials Science 194, 110390 | 2021 | [PDF] |
| 57 | Temperature-dependent mechanisms of dislocation–twin boundary interactions in Ni-based equiatomic alloys | Acta Materialia 211, 116886 | 2021 | [PDF] |
| 56 | Capture efficiency and bias from the defect dynamics near grain boundaries in BCC Fe using mesoscale simulations | Journal of Materials Science & Technology | 2021 | [PDF] |
| 55 | Influences of the orientations of CH3NH3 molecules on physical properties of organo-inorganic hybrid perovskite CH3NH3PbI3 | Materials Today Communications 26, 101816 | 2021 | [PDF] |
| 54 | Migration energy barriers and diffusion anisotropy of point defects on tungsten surfaces | Computational Materials Science 184, 109893 | 2020 | [PDF] |
| 53 | Strain-Modulated Slater-Mott Crossover of Pseudospin-Half Square-Lattice in (SrIrO3)1=(SrTiO3)1 Superlattices | PHYSICAL REVIEW LETTERS 124, 177601 | 2020 | [PDF] |
| 52 | Emergent electric field control of phase transformation in oxide superlattices | Nature Communications | 2020 | [PDF] |
| 51 | Evaluating elastic properties of a body-centered cubic NbHfZrTi high-entropy alloy–A direct comparison between experiments and ab initio calculations | Intermetallics 109, 167-173 | 2019 | [PDF] |
| 50 | Designing iridate-based superlattice with large magnetoelectric coupling | Journal of Materials Chemistry C, 7, 13294 | 2019 | [PDF] |
| 49 | Chemical Trend of Transition-Metal Doping in WSe2 | Physical Review Applied 12, 034038 | 2019 | [PDF] |
| 48 | Interactions between Displacement Cascade and Dislocation and Their Influences on Peierls Stress in Fe-20Cr-25Ni alloys | Computational Materials Science, 160, 279 | 2019 | [PDF] |
| 47 | Anomalous Dielectric Response at Intermixed Oxide Heterointerfaces | arxiv | 2018 | [PDF] |
| 46 | Dynamics of Interaction between Dislocations and Point Defects in bcc Iron | Physical Review Materials | 2018 | [PDF] |
| 45 | Enhanced Diffusion of Cr in 20Cr-25Ni Type Alloys under Proton Irradiation at 670 C | Nuclear Materials and Energy, 17, 142-146 | 2018 | [PDF] |
| 44 | Oxygen Vacancy Formation Energies in PbTiO3/SrTiO3 Superlattices | Physical Review Materials, 2, 06449 | 2018 | [PDF] |
| 43 | Ion Migration Studies in Exfoliated 2D Molybdenum Oxide via Ionic Liquid Gating for Neuromorphic Device Applications | ACS Applied Materials & Interfaces, 10, 22623 | 2018 | [PDF] |
| 42 | Strain Effect on Structural and Magnetic Properties of SrIrO3/SrTiO3 Superlattice | Materials Today Physics, 4, 43-49 | 2018 | [PDF] |
| 41 | Giant Magnetic Response of A Two-Dimensional Antiferromagnet | Nature Physics | 2018 | [PDF] |
| 40 | Mesoscale Simulations of Radiation Damage Effects in Materials: a SEAKMC Perspective | Computational Materials Science, 150, 180-189 | 2018 | [PDF] |
| 39 | Flexoelectricity in ATiO3 (A=Sr, Ba, Pb) Perovskite Oxide Superlattices from Density Functional Theory | Journal of Applied Physics, 123, 144101 | 2018 | [PDF] |
| 38 | Dimensional Control of Defect Dynamics in Perovskite Oxide Superlattices | Physical Review Materials, 2, 035401 | 2018 | [PDF] |
| 37 | The Evolution of Interaction between Grain Boundary and Irradiation-induced Point Defects: Symmetric Tilt GB in Tungsten | Journal of Nuclear Materials, 500, 42 | 2018 | [PDF] |
| 36 | Determination of Gaseous Fission Product Behavior near the Cerium Dioxide Tilt Grain Boundary via First-Principles Study | Journal of Nuclear Materials, 499, 377 | 2018 | [PDF] |
| 35 | Comparison of Bonding and Charge Density in δ−UO3, γ−UO3, and La6UO12 | Physical Review Materials 1 (6), 065404 | 2017 | [PDF] |
| 34 | Compositional Effects on Ideal Shear Strength in Fe-Cr Alloys | Journal of Alloys and Compounds 720, 466-472 | 2017 | [PDF] |
| 33 | The Effect of Grain Orientation on Nanoindentation Behavior of Model Austenitic Alloy Fe-20Cr-25Ni | Acta Materialia, 138, 83-91 | 2017 | [PDF] |
| 32 | Strain Effects on Oxygen Vacancy Energetics in KTaO3 | Physical Chemistry Chemical Physics, 19 (8) 6364-6373 | 2017 | [PDF] |
| 31 | Structure and Cation Ordering in La2UO6, Ce2UO6, LaUO4, and CeUO4 by First Principles Calculations | Computational Materials Science, 123, 201 | 2016 | [PDF] |
| 30 | Atomic-Scale Control of Magnetic Anisotropy via Novel Spin–Orbit Coupling Effect in La2/3Sr1/3MnO3/SrIrO3 Superlattices | Proceedings of the National Academy of Sciences, 113, 6397 | 2016 | [PDF] |
| 29 | Ab Initio Molecular Dynamics Simulations of an Excess Proton in a Triethylene Glycol-Water Solution: Solvation Structure, Mechanism and Kinetics | The Journal of Physical Chemistry B, 120, 5223 | 2016 | [PDF] |
| 28 | Oxygen Vacancy Diffusion in Bulk SrTiO3 from Density Functional Theory Calculations | Computational Materials Science, 118, 309 | 2016 | [PDF] |
| 27 | Tunable One-Dimensional Electron Gas Carrier Densities at Nanostructured Oxide Interfaces | Scientific reports, 6, 25452 | 2016 | [PDF] |
| 26 | Rashba Effect in Single-Layer Antimony Telluroiodide SbTeI | Physical Review B, 92, 115302 | 2015 | [PDF] |
| 25 | Recombination Radius of a Frenkel Pair and Capture Radius of a Self-Interstitial Atom by Vacancy Clusters in bcc Fe | Journal of Physics: Condensed Matter 27, 335401 | 2015 | [PDF] |
| 24 | Interstitial Loop Transformations in FeCr | Journal of Alloys and Compounds, 640, 219 | 2015 | [PDF] |
| 23 | Self-Evolving Atomistic Kinetic Monte Carlo simulations of defects in materials | Computational Materials Science 100, 135 | 2015 | [PDF] |
| 22 | Slow Relaxation of Cascade-Induced Defects in Fe | Physical Review B 91, 054108 | 2015 | [PDF] |
| 21 | Kinetic Activation–Relaxation Technique and Self-Evolving Atomistic Kinetic Monte Carlo: Comparison of on-the-fly Kinetic Monte Carlo algorithms | Computational Materials Science 100, 124 | 2015 | [PDF] |
| 20 | The Behavior of Small Helium Clusters near Free Surfaces in Tungsten | Journal of Nuclear Materials, 454, 421 | 2014 | [PDF] |
| 19 | Understanding the Interactions between Oxygen Vacancies at SrTiO3 (001) Surfaces | Physical Review B, 90, 064106 | 2014 | [PDF] |
| 18 | Composition Dependent Intrinsic Defect Structures in SrTiO3 | Physical Chemistry Chemical Physics, 16, 15590 | 2014 | [PDF] |
| 17 | Cascade Defect Evolution Processes: Comparison of Atomistic Methods | Journal of Nuclear Materials, 443, 66 | 2013 | [PDF] |
| 16 | Band Gap and Structure of Single Crystal BiI3: Resolving Discrepancy in Literature | Journal of Applied Physics, 114, 033110 | 2013 | [PDF] |
| 15 | Solving the Puzzle of <100> Interstitial Loop Formation in bcc Iron | Physical Review Letter, 110, 265503 | 2013 | [PDF] |
| 14 | Local Probing of the Interaction between Intrinsic Defects and Ferroelectric Domain Wall in Lithium Niobate | Applied Physics Letter, 102, 042905 | 2013 | [PDF] |
| 13 | Effect of the Substitution of f-electron Elements on the Structure and Elastic Properties of UO2 | Journal of Nuclear Materials, 443, 504 | 2013 | [PDF] |
| 12 | Self-Evolving Atomistic kinetic Monte Carlo: Fundamentals and Applications | Journal of Physics: Condensed Matter 24,375402 | 2012 | [PDF] |
| 11 | Cascade Annealing Simulations of bcc Iron using Object Kinetic Monte Carlo | Journal of Nuclear Materials 423, 102 | 2012 | [PDF] |
| 10 | Simulating Complex Atomistic Processes: On-the-Fly Kinetic Monte Caro Scheme with Selective Active Volume | Physical Review B, Brief Reports, 84, 132103 | 2011 | [PDF] |
| 9 | Shape of Ferroelectric Domains in LiNbO3 and LiTaO3 from Defect/Domain Wall Interaction | Applied Physics Letters 98, 092903 | 2011 | [PDF] |
| 8 | Stability and Charge Transfer Levels of Extrinsic Defects in LiNbO3 | Physical Review B 82, 184109 | 2010 | [PDF] |
| 7 | Interactions of Defects and Domain Walls in LiNbO3 – Insights from Simulation | IOP Conf. Ser.: MSE. 15, 012003 | 2010 | [PDF] |
| 6 | Structure and Diffusion of Intrinsic Defect Complexes in LiNbO3 from DFT Calculations | J. Phys.: Condens. Matter 22, 135002 | 2010 | [PDF] |
| 5 | A Critical Assessment of Interatomic Potentials for Ceria with Application to its Elastic Properties | Solid State Ionics 181, 551 | 2010 | [PDF] |
| 4 | Structure and Energetics of Ferroelectric Domain Walls in LiNbO3 from Atomic-Level Simulations | Physical Review B 82, 014104 | 2010 | [PDF] |
| 3 | Structure and Energetics of Er Defects in LiNbO3 from First Principles and Thermodynamic Calculations | Physical Review B 80, 144104 | 2009 | [PDF] |
| 2 | Mixed Bloch-Néel-Ising Character of 180° Ferroelectric Domain Walls | Physical Review B, Rapid Communication, 80, 060102(R) | 2009 | [PDF] |
| 1 | Stability of Intrinsic Defects and Defect Clusters in LiNbO3 from Density Functional Theory Calculations | Physical Review B 78, 174103 | 2008 | [PDF] |