Listed below are all of Dr. Xu's publications.

59Compositional effects on stacking fault energies in Ni-based alloys using first-principles and atomistic simulationsComputational Materials Science 197, 1106182021[PDF]
58Atomistic modeling of meso-timescale processes with SEAKMC: A perspective and recent developmentsComputational Materials Science 194, 1103902021[PDF]
57Temperature-dependent mechanisms of dislocation–twin boundary interactions in Ni-based equiatomic alloysActa Materialia 211, 1168862021[PDF]
56Capture efficiency and bias from the defect dynamics near grain boundaries in BCC Fe using mesoscale simulationsJournal of Materials Science & Technology2021[PDF]
55Influences of the orientations of CH3NH3 molecules on physical properties of organo-inorganic hybrid perovskite CH3NH3PbI3Materials Today Communications 26, 1018162021[PDF]
54Migration energy barriers and diffusion anisotropy of point defects on tungsten surfacesComputational Materials Science 184, 1098932020[PDF]
53Strain-Modulated Slater-Mott Crossover of Pseudospin-Half Square-Lattice in (SrIrO3)1=(SrTiO3)1 SuperlatticesPHYSICAL REVIEW LETTERS 124, 1776012020[PDF]
52Emergent electric field control of phase transformation in oxide superlatticesNature Communications2020[PDF]
51Evaluating elastic properties of a body-centered cubic NbHfZrTi high-entropy alloy–A direct comparison between experiments and ab initio calculations Intermetallics 109, 167-1732019[PDF]
50Designing iridate-based superlattice with large magnetoelectric couplingJournal of Materials Chemistry C, 7, 132942019[PDF]
49Chemical Trend of Transition-Metal Doping in WSe2
Physical Review Applied 12, 0340382019[PDF]
48Interactions between Displacement Cascade and Dislocation and Their Influences on Peierls Stress in Fe-20Cr-25Ni alloysComputational Materials Science, 160, 2792019[PDF]
47Anomalous Dielectric Response at Intermixed Oxide Heterointerfacesarxiv2018[PDF]
46Dynamics of Interaction between Dislocations and Point Defects in bcc IronPhysical Review Materials2018[PDF]
45Enhanced Diffusion of Cr in 20Cr-25Ni Type Alloys under Proton Irradiation at 670 CNuclear Materials and Energy, 17, 142-1462018[PDF]
44Oxygen Vacancy Formation Energies in PbTiO3/SrTiO3 SuperlatticesPhysical Review Materials, 2, 064492018[PDF]
43Ion Migration Studies in Exfoliated 2D Molybdenum Oxide via Ionic Liquid Gating for Neuromorphic Device ApplicationsACS Applied Materials & Interfaces, 10, 226232018[PDF]
42Strain Effect on Structural and Magnetic Properties of SrIrO3/SrTiO3 SuperlatticeMaterials Today Physics, 4, 43-492018[PDF]
41Giant Magnetic Response of A Two-Dimensional AntiferromagnetNature Physics2018[PDF]
40Mesoscale Simulations of Radiation Damage Effects in Materials: a SEAKMC PerspectiveComputational Materials Science, 150, 180-1892018[PDF]
39Flexoelectricity in ATiO3 (A=Sr, Ba, Pb) Perovskite Oxide Superlattices from Density Functional TheoryJournal of Applied Physics, 123, 1441012018[PDF]
38Dimensional Control of Defect Dynamics in Perovskite Oxide SuperlatticesPhysical Review Materials, 2, 0354012018[PDF]
37The Evolution of Interaction between Grain Boundary and Irradiation-induced Point Defects: Symmetric Tilt GB in TungstenJournal of Nuclear Materials, 500, 422018[PDF]
36Determination of Gaseous Fission Product Behavior near the Cerium Dioxide Tilt Grain Boundary via First-Principles StudyJournal of Nuclear Materials, 499, 3772018[PDF]
35Comparison of Bonding and Charge Density in δ−UO3, γ−UO3, and La6UO12Physical Review Materials 1 (6), 0654042017[PDF]
34Compositional Effects on Ideal Shear Strength in Fe-Cr AlloysJournal of Alloys and Compounds 720, 466-4722017[PDF]
33The Effect of Grain Orientation on Nanoindentation Behavior of Model Austenitic Alloy Fe-20Cr-25NiActa Materialia, 138, 83-912017[PDF]
32Strain Effects on Oxygen Vacancy Energetics in KTaO3Physical Chemistry Chemical Physics, 19 (8) 6364-63732017[PDF]
31Structure and Cation Ordering in La2UO6, Ce2UO6, LaUO4, and CeUO4 by First Principles CalculationsComputational Materials Science, 123, 2012016[PDF]
30Atomic-Scale Control of Magnetic Anisotropy via Novel Spin–Orbit Coupling Effect in La2/3Sr1/3MnO3/SrIrO3 SuperlatticesProceedings of the National Academy of Sciences, 113, 63972016[PDF]
29Ab Initio Molecular Dynamics Simulations of an Excess Proton in a Triethylene Glycol-Water Solution: Solvation Structure, Mechanism and KineticsThe Journal of Physical Chemistry B, 120, 52232016[PDF]
28Oxygen Vacancy Diffusion in Bulk SrTiO3 from Density Functional Theory CalculationsComputational Materials Science, 118, 3092016[PDF]
27Tunable One-Dimensional Electron Gas Carrier Densities at Nanostructured Oxide InterfacesScientific reports, 6, 254522016[PDF]
26Rashba Effect in Single-Layer Antimony Telluroiodide SbTeIPhysical Review B, 92, 1153022015[PDF]
25Recombination Radius of a Frenkel Pair and Capture Radius of a Self-Interstitial Atom by Vacancy Clusters in bcc FeJournal of Physics: Condensed Matter 27, 3354012015[PDF]
24Interstitial Loop Transformations in FeCrJournal of Alloys and Compounds, 640, 2192015[PDF]
23Self-Evolving Atomistic Kinetic Monte Carlo simulations of defects in materialsComputational Materials Science 100, 1352015[PDF]
22Slow Relaxation of Cascade-Induced Defects in FePhysical Review B 91, 0541082015[PDF]
21Kinetic Activation–Relaxation Technique and Self-Evolving Atomistic Kinetic Monte Carlo: Comparison of on-the-fly Kinetic Monte Carlo algorithmsComputational Materials Science 100, 1242015[PDF]
20The Behavior of Small Helium Clusters near Free Surfaces in TungstenJournal of Nuclear Materials, 454, 4212014[PDF]
19Understanding the Interactions between Oxygen Vacancies at SrTiO3 (001) SurfacesPhysical Review B, 90, 0641062014[PDF]
18Composition Dependent Intrinsic Defect Structures in SrTiO3Physical Chemistry Chemical Physics, 16, 155902014[PDF]
17Cascade Defect Evolution Processes: Comparison of Atomistic MethodsJournal of Nuclear Materials, 443, 662013[PDF]
16Band Gap and Structure of Single Crystal BiI3: Resolving Discrepancy in LiteratureJournal of Applied Physics, 114, 0331102013[PDF]
15Solving the Puzzle of <100> Interstitial Loop Formation in bcc IronPhysical Review Letter, 110, 2655032013[PDF]
14Local Probing of the Interaction between Intrinsic Defects and Ferroelectric Domain Wall in Lithium NiobateApplied Physics Letter, 102, 042905 2013[PDF]
13Effect of the Substitution of f-electron Elements on the Structure and Elastic Properties of UO2Journal of Nuclear Materials, 443, 5042013[PDF]
12Self-Evolving Atomistic kinetic Monte Carlo: Fundamentals and ApplicationsJournal of Physics: Condensed Matter 24,375402 2012[PDF]
11Cascade Annealing Simulations of bcc Iron using Object Kinetic Monte CarloJournal of Nuclear Materials 423, 102 2012[PDF]
10Simulating Complex Atomistic Processes: On-the-Fly Kinetic Monte Caro Scheme with Selective Active VolumePhysical Review B, Brief Reports, 84, 1321032011[PDF]
9Shape of Ferroelectric Domains in LiNbO3 and LiTaO3 from Defect/Domain Wall InteractionApplied Physics Letters 98, 0929032011[PDF]
8Stability and Charge Transfer Levels of Extrinsic Defects in LiNbO3Physical Review B 82, 1841092010[PDF]
7Interactions of Defects and Domain Walls in LiNbO3 – Insights from SimulationIOP Conf. Ser.: MSE. 15, 0120032010[PDF]
6Structure and Diffusion of Intrinsic Defect Complexes in LiNbO3 from DFT CalculationsJ. Phys.: Condens. Matter 22, 135002 2010[PDF]
5A Critical Assessment of Interatomic Potentials for Ceria with Application to its Elastic PropertiesSolid State Ionics 181, 5512010[PDF]
4Structure and Energetics of Ferroelectric Domain Walls in LiNbO3 from Atomic-Level SimulationsPhysical Review B 82, 014104 2010[PDF]
3Structure and Energetics of Er Defects in LiNbO3 from First Principles and Thermodynamic CalculationsPhysical Review B 80, 1441042009[PDF]
2Mixed Bloch-Néel-Ising Character of 180° Ferroelectric Domain WallsPhysical Review B, Rapid Communication, 80, 060102(R)2009[PDF]
1Stability of Intrinsic Defects and Defect Clusters in LiNbO3 from Density Functional Theory CalculationsPhysical Review B 78, 174103 2008[PDF]