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Recent Group Publications

2023 Publications

Dynamic structural and microstructural responses of a metal-organic framework type material to carbon dioxide under dual gas flow and supercritical conditions

Lattice vibrations and energy landscape of the isoelectronic semiconductor series CuBr, ZnSe, GaAs, and Ge: The special case of CuBr and its d-level chemistry

In situ probing of interfacial roughness and transient phases during ceramic cold sintering process

Large Scale Benchmark of Materials Design Methods

Recent progress in the JARVIS infrastructure for next-generation data-driven materials design

Resolving Salt-Induced Agglomeration of Laponite Suspensions Using X-ray Photon Correlation Spectroscopy and Molecular Dynamics Simulations

In Situ Microstructure Characterization of Potassium Di-Phosphate (KDP) Densification during Cold Sintering

Four-Dimensional Scanning Transmission Electron Microscopy: Part I: Imaging, Strain Mapping, and Defect Detection

75 years of IUCr Journals: 1948 to 2023, an Editor-in-Chief's perspective

Selected advances in small-angle scattering and applications they serve in manufacturing, energy and climate change

Density changes in amorphous silicon induced by swift heavy ions

Mapping Polar Distortions using Nanobeam Electron Diffraction and a Cepstral Approach

Control of Micro- and Nanostructures of Layered Double Hydroxides by Hydrothermal Treatment

Effect of austenite fraction and stability on strength-hardening-ductility in additively manufactured 17-4 PH stainless steel containing nitrogen

A high-strength precipitation hardened cobalt-free high-entropy alloy

Solidification modes during additive manufacturing of steel revealed by high-speed X-ray diffraction

Incommensurate Modulation and Competing Ferroelectric/Antiferroelectric Modes in Tetragonal Tungsten Bronzes

Extended q-Range X-Ray Scattering Reveals High-Resolution Structural Details of Biomacromolecules in Aqueous Solutions

Fast and accurate prediction of material properties with three-body tight-binding model for the periodic table

High-Throughput DFT-Based Discovery of Next Generation Two-Dimensional (2D) Superconductors

Efficient computational design of two-dimensional van der Waals heterostructures: Band alignment, lattice mismatch, and machine learning

Entering new era of thermoelectric oxide ceramics with high power factor through designing grain boundaries

Structural and thermal properties of Eu2Ga11Sn35

Revealing uncommon transport in the previously unascertained very low cation clathrate-I Eu2Ga11Sn35

2022 Publications

Enhanced magnetism in Ru-doped hybrid improper perovskite Ca3Mn2O7 via experimental and first-principles study

Ring-Exchange Interaction Effects on Magnons in Dirac Magnet CoTiO3

Designing high-TC superconductors with BCS-inspired screening, density functional theory, and deep-learning

In situ microstructure characterization of potassium di-phosphate (KDP) densification during cold sintering

Resolving Salt-Induced Agglomeration of Laponite Suspensions Using X-ray Photon Correlation Spectroscopy and Molecular Dynamics Simulations

Density changes in amorphous silicon induced by swift heavy ions

Research, standards, and data needs for industrialization of ceramic direct ink writing

Dielectric relaxation, local structure, and lattice dynamics in Mn-doped potassium tantalate ceramics

Structural and Morphological Characterization of Novel Organic Electrochemical Transistors via Four-dimensional (4D) Scanning Transmission Electron Microscopy

Thermal and mechanical properties of the clathrate-II Na24Si136

Structural and Electronic Properties of Cu3InSe4

Probing Structure-Property Relations in Garnet-Type Solid Electrolytes for Next Generation Electrical Energy Storage with Multimode Analytical Scanning and Transmission Electron Microscopy

Crystal structure and thermochromic behavior of the quasi-0D lead-free organic-inorganic hybrid compounds (C7H9NF)8M4I16 (M = Bi, Sb)

Electric field and strain engineering tuning Rashba spin splitting in quasi-one-dimensional organic–inorganic hybrid perovskites (MV)AI3Cl2 (MV = methylviologen, A = Bi, Sb)

Powder X-ray structural analysis and bandgap measurements for (CaxSr2−x)MnWO6 (x = 0.25, 0.5, 0.75, 1.5, 1.75)

Reproducible sorbent materials foundry for carbon capture at scale 

Nanoscale-correlated octahedral rotations in BaZrO3

Rheology and microstructure development of hydrating tricalcium silicate – implications for additive manufacturing in construction

Uncovering the Role of Ordering in MoSi Superconducting Nanowire Single Photon Detectors with 4D STEM

Using 4D-STEM to Track Structural Changes Due to Electrochemical Doping in Organic Electrochemical Transistors

Major to trace element imaging and analysis of iron age glasses using stage scanning in the analytical dual beam microscope (TANDEM)

On the Role of Defects in the Electronic Structure of MnBi2−xSbxTe4

Designing High-Tc Superconductors with BCS-inspired Screening, Density Functional Theory and Deep-learning

Stable Nitride Precipitation in Additively Manufactured Nickel Superalloys

TMS 2022 Annual Meeting & Exhibition Report

Finely tunable dynamical coloration using bicontinuous micrometer-domains

Kinetically Induced Fine Secondary α-Ti Phase Formation in a Novel As-Cast Titanium Alloy

Phase transformation dynamics guided alloy development for additive manufacturing

2021 Publications

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

How Austenitic Is a Martensitic Steel Produced by Laser Powder Bed Fusion? A Cautionary Tale

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

Solid-State Transformation of an Additive Manufactured Inconel 625 Alloy at 700°C

Structural and Morphological Characterization of Novel Organic Electrochemical Transistors via Four-dimensional (4D) Scanning Transmission Electron Microscopy

Temperature-insensitive silicone composites as ballistic witness materials: the impact of water content on the thermophysical properties

Influence of solidification structure on austenite to martensite transformation in additively manufactured hot-work tool steels

Orientational Ordering within Semiconducting Polymer Fibrils

Density functional theory study of the structure of the pillared Hofmann Compound Ni(3-Methyl-4,4′-bipyridine)[Ni(CN)4] (Ni-BpyMe or PICNIC-21)

An open-access future for Journal of Synchrotron Radiation – Editorial from the Main Editors and IUCr Journals Editor-in-Chief

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

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

Steam-created grain boundaries for methane C–H activation in palladium catalysts

Nanoparticle size and 3D shape measurement by electron tomography: An Inter-Laboratory Comparison

Surface-directed ZnGa2O4 and β-Ga2O3 nanofins coated with a non-polar GaN shell based on the Kirkendall effect

Fast and Accurate Prediction of Material Properties with Three-Body Tight-Binding Model for the Periodic Table

Magnon-phonon hybridization in quasi-2D antiferromagnet MnPSe3

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

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

In Situ Synchrotron and Neutron Characterization of Additively Manufactured Alloys

Computational scanning tunneling microscope image database

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

Effects of octahedral tilting on the site of substitution of manganese in CaTiO3

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

Topological surface states of MnBi2Te4 at finite temperatures and at domain walls

On the future of scientific publication

2020 Publications

Additive Manufacturing of Steels and Stainless Steels

Nucleation and early stage crystallization in barium disilicate glass

Materials research & measurement needs for ceramics additive manufacturing

Distinct magneto-Raman signatures of spin-flip phase transitions in CrI

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

Magnon-phonon hybridization in quasi-2D antiferromagnet MnPSe3

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

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

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

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

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

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

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

Topological surface states of MnBi2Te4 at finite temperatures and at domain walls

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

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

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

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

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

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

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

Thresholded Response in Cylindrically Shocked Cyclotrimethylene Trinitramine (RDX)

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

Advanced Characterization and Testing of Irradiated Materials

Data-driven Discovery of 3D and 2D Thermoelectric Materials

2019 Publications

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

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

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

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

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

Cold Microscopy Solves Hot Problems in Energy Research

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

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

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

Combined cluster and atomic displacement expansion for solid solutions and magnetism

Prediction of Weyl semimetal and antiferromagnetic topological insulator phases in Bi2MnSe4

Recent trends in crystallography – a current IUCr journals perspective

Simulation of TTT curves for additively manufactured Inconel 625

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

Transformation of Engineered Nanomaterials through the Prism of Silver Sulfidation

2018 Publications

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

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

Synthesis, structure, and electrical properties of the single crystal Ba8Cu16As30

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

Ba8Cu16As30: A cationic-framework clathrate-I arsenide

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

Foreword to the special issue on advanced neutron scattering instrumentation

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

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

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

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

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

High efficiency Coherence-Preserving Harmonic Rejection with Crystal Optics

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

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

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

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

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

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

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

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

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

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

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

High-throughput first-principles search for new ferroelectrics

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 December 20, 2023