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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)
https://doi.org/10.1016/j.actamat.2021.116678

Tuning between Proper and Hybrid-Improper Mechanisms for Polar Behavior in CsLn2Ti2NbO10 Dion-Jacobson Phases (2021)
https://doi.org/10.1021/acs.chemmater.0c03326

New capabilities for enhancement of RMCProfile: instrumental profiles with arbitrary peak shapes for structural refinements using the reverse Monte Carlo method (2021)
https://doi.org/10.1107/S1600576720013254

Synthesis, structural and sorption characterization of a Hofmann compound, Ni(3-methyl-4,4'-bipyridine)[Ni(CN)4] (2021)
https://doi.org/10.1016/j.poly.2021.115132

In situ characterization of ceramic cold sintering by small-angle scattering (2021)
https://doi.org/10.1111/jace.17664

Development of computational framework for titanium alloy phase transformation prediction in laser powder-bed fusion additive manufacturing (2021)
https://doi.org/10.1016/j.mtla.2020.100934

In Situ Synchrotron and Neutron Characterization of Additively Manufactured Alloys (2021)
https://doi.org/10.1007/s11837-020-04489-7

Computational scanning tunneling microscope image database (2021)
https://doi.org/10.1038/s41597-021-00824-y

High-throughput search for magnetic topological materials using spin-orbit spillage, machine-learning and experiments (2021)
https://10.1126/sciadv.abd1076

Effects of octahedral tilting on the site of substitution of manganese in CaTiO3 (2021)
https://doi.org/10.1016/j.actamat.2021.116688

Database of Wannier tight-binding Hamiltonians using high-throughput density functional theory (2021)
https://doi.org/10.1038/s41597-021-00885-z

Topological surface states of MnBi2Te4 at finite temperatures and at domain walls (2021)
https://doi.org/10.1103/PhysRevMaterials.5.024207

2020 Publications

Nucleation and early stage crystallization in barium disilicate glass (2020)
https://doi.org/10.1016/j.jnoncrysol.2020.120330

Materials research & measurement needs for ceramics additive manufacturing (2020)
https://doi.org/10.1111/jace.17369

Distinct magneto-Raman signatures of spin-flip phase transitions in CrI3 (2020)
https://doi.org/10.1038/s41467-020-17320-3

The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design (2020)
https://doi.org/10.1038/s41524-020-00440-1

Magnon-phonon hybridization in quasi-2D antiferromagnet MnPSe3 (2020)
https://arxiv.org/abs/2011.12557

Local Structural Distortions and Failure of the Surface-Stress "Core-Shell" Model in Brookite Titania Nanorods (2020)
https://doi.org/10.1021/acs.chemmater.9b03762

Displacive Order–Disorder Behavior and Intrinsic Clustering of Lattice Distortions in Bi‐Substituted NaNbO3 (2020)
https://doi.org/10.1002/adfm.202001840

Substitutional Mechanisms and Structural Relaxations for Manganese in SrTiO3: Bridging the Concentration Gap for Point-Defect Metrology (2020)
https://doi.org/10.1021/acs.chemmater.0c01082

In-situ structural and electrical conductivity characterization of Sr2MMoO6-δ double perovskite solid oxide fuel cell anode materials (2020)
https://doi.org/10.1021/acsaem.0c00376

Outcomes and Conclusions from the 2018 AM-Bench Measurements, Challenge Problems, Modeling Submissions, and Conference (2020)
https://doi.org/10.1007/s40192-019-00164-1

Computational search for magnetic and non-magnetic 2D topological materials using unified spin–orbit spillage screening (2020)
https://www.nature.com/articles/s41524-020-0319-4

Efficient Computational Design of 2D van der Waals Heterostructures: Band-Alignment, Lattice-Mismatch, Web-app Generation and Machine-learning (2020)
https://arxiv.org/abs/2004.03025

Topological surface states of MnBi2Te4 at finite temperatures and at domain walls (2020)
https://arxiv.org/abs/2003.03439

Density Functional Theory and Deep-learning to Accelerate Data Analytics in Scanning Tunneling Microscopy (2020)
https://arxiv.org/abs/1912.09027

Shale pore alteration: Potential implications for hydrocarbon extraction and CO2 storage (2020)
https://doi.org/10.1016/j.fuel.2019.116930

Cosolvent Effects When Blade-Coating a Low-Solubility Conjugated Polymer for Bulk Heterojunction Organic Photovoltaics (2020)
https://doi.org/10.1021/acsami.0c04108

Influence of Polymer Aggregation and Liquid Immiscibility on Morphology Tuning by Varying Composition in PffBT4T‐2DT/Nonfullerene Organic Solar Cells (2020)
https://doi.org/10.1002/aenm.201903248

High-throughput Discovery of topologically Non-trivial Materials using spin-orbit spillage (2020)
https://www.nature.com/articles/s41598-019-45028-y

The precipitation kinetics, microstructure evolution and mechanical behavior of a developed Al-Mn-Sc alloy fabricated by selective laser melting (2020)
https://www.sciencedirect.com/science/article/pii/S135964542030272X

Nitrogen Effects in Additively Manufactured Martensitic Stainless Steels: Conventional Thermal Processing and Comparison with Wrought (2020)
https://link.springer.com/article/10.1007/s11661-020-05703-6

Outcomes and Conclusions from the 2018 AM-Bench Measurements, Challenge Problems, and Modeling Submissions (2020)
https://link.springer.com/article/10.1007/s40192-019-00164-1

Thresholded Response in Cylindrically Shocked Cyclotrimethylene Trinitramine (RDX) (2020)
https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b07637

Atomistic Structural Refinements and Failure of the Surface-Stress “Core-Shell” Model in Brookite Titania Nanorods (2020)
https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.9b03762

Advanced Characterization and Testing of Irradiated Materials (2020)
https://link.springer.com/article/10.1007/s11837-019-03924-8

Data-driven Discovery of 3D and 2D Thermoelectric Materials (2020)
https://arxiv.org/abs/1906.06024

2019 Publications

Local atomic order and hierarchical polar nanoregions in a classical relaxor ferroelectric (2019)
https://doi.org/10.1038/s41467-019-10665-4

Nanoscale polar heterogeneities and branching Bi-displacement directions in K0. 5Bi0. 5TiO3 (2019)
https://doi.org/10.1021/acs.chemmater.8b05187

High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses (2019)
https://www.nature.com/articles/s41524-020-0337-2

Density functional theory meta GGA study of water adsorption in MIL-53(Cr) (2019)
https://doi.org/10.1017/S0885715619000587

Structural Basis of CO2 Adsorption in a Flexible Metal-Organic Framework Material (2019)
https://doi.org/10.3390/nano9030354

Cold Microscopy Solves Hot Problems in Energy Research (2019)
https://doi.org/10.1016/j.matt.2019.10.015

Transition state and product diffusion control by polymer–nanocrystal hybrid catalysts (2019)
https://doi.org/10.1038/s41929-019-0322-7

Correlating anisotropic mobility and intermolecular phonons in organic semiconductors to investigate transient localization (2019)
https://doi.org/10.1038/s42005-019-0129-5

Catalyst deactivation via decomposition into single atoms and the role of metal loading (2019)
https://doi.org/10.1038/s41929-019-0328-1

Combined cluster and atomic displacement expansion for solid solutions and magnetism (2019)
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.99.174108

Prediction of Weyl semimetal and antiferromagnetic topological insulator phases in Bi2MnSe4 (2019)
https://www.nature.com/articles/s41524-019-0168-1

Recent trends in crystallography – a current IUCr journals perspective (2019)
https://doi.org/10.1107/S2052252519014507

Simulation of TTT curves for additively manufactured Inconel 625 (2019)
https://doi.org/10.1007/s11661-018-4959-7

Phase Fractions and Phase Evolution of Additively Manufactured 15-5 Stainless Steel and Inconel 625 AM-Bench Artifacts (2019)
https://doi.org/10.1007/s40192-019-00148-1

Transformation of Engineered Nanomaterials through the Prism of Silver Sulfidation (2019)
https://doi.org/10.1039/c8na00103k

2018 Publications

Formation of the Conducting Filament in TaOx-Resistive Switching Devices by Thermal-Gradient-Induced Cation Accumulation (2018)
https://doi.org/10.1021/acsami.8b03726

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)
https://doi.org/10.1103/PhysRevB.97.214102

Synthesis, structure, and electrical properties of the single crystal Ba8Cu16As30 (2018)
https://doi.org/10.1021/acs.inorgchem.8b01314

Time-of-flight neutron total scattering with applied electric fields: Ex situ and in situ studies of ferroelectric materials (2018)
https://doi.org/10.1063/1.5037609

Ba8Cu16As30: A cationic-framework clathrate-I arsenide (2018)
https://doi.org/10.1021/acs.inorgchem.8b01314

Development of combined microstructure and structure characterization facility for in situ and operando studies at the Advanced Photon Source (2018)
https://doi.org/10.1107/S160057671800643X

Foreword to the special issue on advanced neutron scattering instrumentation (2018)
https://doi.org/10.1107/S1600576718007987

Effect of heat treatment on the microstructural evolution of a nickel-based superalloy additive-manufactured by laser powder bed fusion (2018)
https://doi.org/10.1016/j.actamat.2018.03.017

Journal of Applied Crystallography: the first 50 years and beyond (2018)
https://doi.org/10.1107/S1600576718004478

Accurate band alignment at the amorphous Al2O3/p-Ge(100) interface determined by hard x-ray photoelectron spectroscopy and density functional theory (2018)
https://doi.org/10.1103/PhysRevMaterials.2.114605

Local atomic geometry and Ti 1s near-edge spectra in PbTiO3 and SrTiO3 (2018)
https://doi.org/10.1103/PhysRevB.98.014111

The PNR to relaxor transition in PSN with nearest neighbor Pb-O divacancies (2018)
https://doi.org/10.1080/00150193.2018.1474636

Comparing Sulfidation Kinetics of Silver Nanoparticles in Simulated Media using Direct and Indirect Measurement Methods (2018)
https://doi.org/10.1039/c8nr06668j

High efficiency Coherence-Preserving Harmonic Rejection with Crystal Optics (2018)
https://scripts.iucr.org/cgi-bin/paper?ve5086

The Influence of Annealing Temperature and Time on the Formation of δ-Phase in Additively-Manufactured Inconel 625 (2018)
https://link.springer.com/article/10.1007/s11661-018-4643-y

Phase Evolution of Additively Manufactured Nickel-based Superalloy during Stress Relieving and Homogenization Heat Treatments (2018)
https://www.sciencedirect.com/science/article/pii/S1359645418302027

Extended Hierarchal Solvent Perturbations from Meso-Porous Silica in a Deep Eutectic Solvent (2018)
https://www.sciencedirect.com/science/article/pii/S0021979718302340

CONTIN XPCS: Software for Inverse Transform Analysis of X-Ray Photon Correlation Spectroscopy Dynamics (2018)
https://scripts.iucr.org/cgi-bin/paper?te5027

Inverse Transformation: Unleashing Spatially Heterogeneous Dynamics with an Alternative Approach to XPCS Data Analysis (2018)
https://scripts.iucr.org/cgi-bin/paper?te5020

Van der Waals interfaces in epitaxial vertical metal/2D/3D semiconductor heterojunctions of monolayer MoS2 and GaN (2018)
https://doi.org/10.1088/2053-1583/aad1b7

Characterization of Interfacial Structure in Polymer-Fullerene Bulk Heterojunctions via 13C{2H} Rotational Echo Double Resonance NMR (2018)
https://doi.org/10.1103/PhysRevLett.121.026101

Domain formation in lithium-rich manganese-nickel-cobalt-oxide epitaxial thin films and implications for interpretation of electrochemical behavior (2018)
https://doi.org/10.1016/j.tsf.2017.12.006

Local degradation pathways in lithium-rich manganese–nickel–cobalt oxide epitaxial thin films (2018)
https://doi.org/10.1007/s10853-017-1593-5

Approaches for the quantitative analysis of oxidation state in cerium oxide nanomaterials (2018)
https://doi.org/10.1088/1361-6528/aae364

In Situ Oxidation and Reduction of Cerium Dioxide Nanoparticles Studied by Scanning Transmission Electron Microscopy (2018)
https://doi.org/10.1016/j.micron.2018.08.008

High-throughput first-principles search for new ferroelectrics (2018)
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.024115

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). 
https://it.iucr.org/Ha/ch5o8v0001/

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). 
https://www.wiley.com/en-us/Materials+and+Processes+for+CO2+Capture%2C+Conversion%2C+and+Sequestration-p-9781119231035

Created July 1, 2020, Updated May 10, 2021