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Recent Group Publications

2021 Publications

The mediation of bond strain by vacancies and displacive disorder in A-site-deficient perovskites (2021)

Tuning between Proper and Hybrid-Improper Mechanisms for Polar Behavior in CsLn2Ti2NbO10 Dion-Jacobson Phases (2021)

New capabilities for enhancement of RMCProfile: instrumental profiles with arbitrary peak shapes for structural refinements using the reverse Monte Carlo method (2021)

Synthesis, structural and sorption characterization of a Hofmann compound, Ni(3-methyl-4,4'-bipyridine)[Ni(CN)4] (2021)

In situ characterization of ceramic cold sintering by small-angle scattering (2021)

Development of computational framework for titanium alloy phase transformation prediction in laser powder-bed fusion additive manufacturing (2021)

In Situ Synchrotron and Neutron Characterization of Additively Manufactured Alloys (2021)

Computational scanning tunneling microscope image database (2021)

High-throughput search for magnetic topological materials using spin-orbit spillage, machine-learning and experiments (2021)

Effects of octahedral tilting on the site of substitution of manganese in CaTiO3 (2021)

Database of Wannier tight-binding Hamiltonians using high-throughput density functional theory (2021)

Topological surface states of MnBi2Te4 at finite temperatures and at domain walls (2021)

2020 Publications

Nucleation and early stage crystallization in barium disilicate glass (2020)

Materials research & measurement needs for ceramics additive manufacturing (2020)

Distinct magneto-Raman signatures of spin-flip phase transitions in CrI3 (2020)

The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design (2020)

Magnon-phonon hybridization in quasi-2D antiferromagnet MnPSe3 (2020)

Local Structural Distortions and Failure of the Surface-Stress "Core-Shell" Model in Brookite Titania Nanorods (2020)

Displacive Order–Disorder Behavior and Intrinsic Clustering of Lattice Distortions in Bi‐Substituted NaNbO3 (2020)

Substitutional Mechanisms and Structural Relaxations for Manganese in SrTiO3: Bridging the Concentration Gap for Point-Defect Metrology (2020)

In-situ structural and electrical conductivity characterization of Sr2MMoO6-δ double perovskite solid oxide fuel cell anode materials (2020)

Outcomes and Conclusions from the 2018 AM-Bench Measurements, Challenge Problems, Modeling Submissions, and Conference (2020)

Computational search for magnetic and non-magnetic 2D topological materials using unified spin–orbit spillage screening (2020)

Efficient Computational Design of 2D van der Waals Heterostructures: Band-Alignment, Lattice-Mismatch, Web-app Generation and Machine-learning (2020)

Topological surface states of MnBi2Te4 at finite temperatures and at domain walls (2020)

Density Functional Theory and Deep-learning to Accelerate Data Analytics in Scanning Tunneling Microscopy (2020)

Shale pore alteration: Potential implications for hydrocarbon extraction and CO2 storage (2020)

Cosolvent Effects When Blade-Coating a Low-Solubility Conjugated Polymer for Bulk Heterojunction Organic Photovoltaics (2020)

Influence of Polymer Aggregation and Liquid Immiscibility on Morphology Tuning by Varying Composition in PffBT4T‐2DT/Nonfullerene Organic Solar Cells (2020)

High-throughput Discovery of topologically Non-trivial Materials using spin-orbit spillage (2020)

The precipitation kinetics, microstructure evolution and mechanical behavior of a developed Al-Mn-Sc alloy fabricated by selective laser melting (2020)

Nitrogen Effects in Additively Manufactured Martensitic Stainless Steels: Conventional Thermal Processing and Comparison with Wrought (2020)

Outcomes and Conclusions from the 2018 AM-Bench Measurements, Challenge Problems, and Modeling Submissions (2020)

Thresholded Response in Cylindrically Shocked Cyclotrimethylene Trinitramine (RDX) (2020)

Atomistic Structural Refinements and Failure of the Surface-Stress “Core-Shell” Model in Brookite Titania Nanorods (2020)

Advanced Characterization and Testing of Irradiated Materials (2020)

Data-driven Discovery of 3D and 2D Thermoelectric Materials (2020)

2019 Publications

Local atomic order and hierarchical polar nanoregions in a classical relaxor ferroelectric (2019)

Nanoscale polar heterogeneities and branching Bi-displacement directions in K0. 5Bi0. 5TiO3 (2019)

High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses (2019)

Density functional theory meta GGA study of water adsorption in MIL-53(Cr) (2019)

Structural Basis of CO2 Adsorption in a Flexible Metal-Organic Framework Material (2019)

Cold Microscopy Solves Hot Problems in Energy Research (2019)

Transition state and product diffusion control by polymer–nanocrystal hybrid catalysts (2019)

Correlating anisotropic mobility and intermolecular phonons in organic semiconductors to investigate transient localization (2019)

Catalyst deactivation via decomposition into single atoms and the role of metal loading (2019)

Combined cluster and atomic displacement expansion for solid solutions and magnetism (2019)

Prediction of Weyl semimetal and antiferromagnetic topological insulator phases in Bi2MnSe4 (2019)

Recent trends in crystallography – a current IUCr journals perspective (2019)

Simulation of TTT curves for additively manufactured Inconel 625 (2019)

Phase Fractions and Phase Evolution of Additively Manufactured 15-5 Stainless Steel and Inconel 625 AM-Bench Artifacts (2019)

Transformation of Engineered Nanomaterials through the Prism of Silver Sulfidation (2019)

2018 Publications

Formation of the Conducting Filament in TaOx-Resistive Switching Devices by Thermal-Gradient-Induced Cation Accumulation (2018)

Field-induced polarization rotation and phase transitions in 0.70Pb(Mg1/3Nb2/3)O3− 0.30PbTiO3 piezoceramics observed by in situ high-energy x-ray scattering (2018)

Synthesis, structure, and electrical properties of the single crystal Ba8Cu16As30 (2018)

Time-of-flight neutron total scattering with applied electric fields: Ex situ and in situ studies of ferroelectric materials (2018)

Ba8Cu16As30: A cationic-framework clathrate-I arsenide (2018)

Development of combined microstructure and structure characterization facility for in situ and operando studies at the Advanced Photon Source (2018)

Foreword to the special issue on advanced neutron scattering instrumentation (2018)

Effect of heat treatment on the microstructural evolution of a nickel-based superalloy additive-manufactured by laser powder bed fusion (2018)

Journal of Applied Crystallography: the first 50 years and beyond (2018)

Accurate band alignment at the amorphous Al2O3/p-Ge(100) interface determined by hard x-ray photoelectron spectroscopy and density functional theory (2018)

Local atomic geometry and Ti 1s near-edge spectra in PbTiO3 and SrTiO3 (2018)

The PNR to relaxor transition in PSN with nearest neighbor Pb-O divacancies (2018)

Comparing Sulfidation Kinetics of Silver Nanoparticles in Simulated Media using Direct and Indirect Measurement Methods (2018)

High efficiency Coherence-Preserving Harmonic Rejection with Crystal Optics (2018)

The Influence of Annealing Temperature and Time on the Formation of δ-Phase in Additively-Manufactured Inconel 625 (2018)

Phase Evolution of Additively Manufactured Nickel-based Superalloy during Stress Relieving and Homogenization Heat Treatments (2018)

Extended Hierarchal Solvent Perturbations from Meso-Porous Silica in a Deep Eutectic Solvent (2018)

CONTIN XPCS: Software for Inverse Transform Analysis of X-Ray Photon Correlation Spectroscopy Dynamics (2018)

Inverse Transformation: Unleashing Spatially Heterogeneous Dynamics with an Alternative Approach to XPCS Data Analysis (2018)

Van der Waals interfaces in epitaxial vertical metal/2D/3D semiconductor heterojunctions of monolayer MoS2 and GaN (2018)

Characterization of Interfacial Structure in Polymer-Fullerene Bulk Heterojunctions via 13C{2H} Rotational Echo Double Resonance NMR (2018)

Domain formation in lithium-rich manganese-nickel-cobalt-oxide epitaxial thin films and implications for interpretation of electrochemical behavior (2018)

Local degradation pathways in lithium-rich manganese–nickel–cobalt oxide epitaxial thin films (2018)

Approaches for the quantitative analysis of oxidation state in cerium oxide nanomaterials (2018)

In Situ Oxidation and Reduction of Cerium Dioxide Nanoparticles Studied by Scanning Transmission Electron Microscopy (2018)

High-throughput first-principles search for new ferroelectrics (2018)

Book Chapters

A.J. Allen; “Scattering methods for disordered heterogeneous materials,” book chapter 5.8 in ‘International Tables for Crystallography Volume H: Powder Diffraction’ Eds.  C. Gilmore, J. Kaduk & H. Schenk, International Union of Crystallography, Chester, UK, pp. 673-696 (2019).

G. Gadikota & A.J. Allen; “Microstructural and structural characterization of materials for CO2 storage using X-ray scattering methods,” book chapter 5 in ‘Materials and Processes for CO2 Capture, Conversion, and Sequestration’, Eds. L. Li, W. Wong-Ng, K. Huang & L. Cook. John Wiley & Sons, Hoboken, NJ, pp. 296-318 (2018).

Created July 1, 2020, Updated May 10, 2021