@misc{lee_2026_diffusioncoefficients,title={Diffusion Coefficients of Multi-Principal Element Alloys
from First Principles},author={Lee, Damien K. J. and Natarajan, Anirudh Raju},year={2026},number={arXiv:2603.24228},primaryclass={cond-mat},publisher={arXiv},doi={10.48550/arXiv.2603.24228},archiveprefix={arXiv},langid={english},keywords={Condensed Matter - Materials Science},}
@article{lee_2026_modelingequilibrium,title={Modeling the Equilibrium Vacancy Concentration in
Multi-Principal Element Alloys from First-Principles},author={Lee, Damien K.J. and M{\"u}ller, Yann L. and Natarajan, Anirudh Raju},year={2026},journal={Acta Materialia},volume={304},pages={121752},issn={13596454},doi={10.1016/j.actamat.2025.121752},langid={english},}
@misc{liu_2026_synthesizabilityhardness,title={Synthesizability, Hardness, and Stacking Order in
Multicomponent Transition Metal Carbides from Machine-Learned
Potentials},author={Liu, Xin and Natarajan, Anirudh Raju},year={2026},number={arXiv:2605.29482},primaryclass={cond-mat.mtrl-sci},publisher={arXiv},doi={10.48550/arXiv.2605.29482},archiveprefix={arXiv},langid={english},keywords={Condensed Matter - Materials Science},}
@misc{muller_2026_pyecepython,title={{{pyeCE}}: {{A Python Implementation}} of the {{Embedded
Cluster Expansion}}},shorttitle={{{pyeCE}}},author={M{\"u}ller, Yann L. and Paetsch, Claire A. and Natarajan, Anirudh Raju},year={2026},publisher={arXiv},doi={10.48550/ARXIV.2609.10190},copyright={Creative Commons Attribution Non Commercial No Derivatives
4.0 International},langid={english},keywords={FOS: Physical sciences,Materials Science
(cond-mat.mtrl-sci),Statistical Mechanics
(cond-mat.stat-mech)},}
@article{muller_2026_thermodynamicelectronic,title={Thermodynamic and electronic properties of rutile
Sn<sub>1-x</sub>Ge<sub>x</sub>O<sub>2</sub> alloys from first
principles},author={Müller, Yann L. and Kurbay, Alp Umut and Zhang, Xiao and Kioupakis, Emmanouil and Natarajan, Anirudh Raju},year={2026},journal={Physical Review Materials},volume={10},number={7},pages={074602},issn={2475-9953},doi={10.1103/q3ht-wjty},langid={english},}
@article{paetsch_2026_firstprinciplesthermodynamics,title={First-{{Principles Thermodynamics}} of {{Hydrogen
Absorption}} in {{Binary C15 Laves Phases}}},author={Paetsch, Claire A. and Natarajan, Anirudh Raju},year={2026},journal={Chemistry of Materials},volume={38},number={2},pages={683--693},issn={0897-4756, 1520-5002},doi={10.1021/acs.chemmater.5c01925},copyright={https://creativecommons.org/licenses/by/4.0/},langid={english},}
@article{piersante_2026_machinelearning,title={Machine Learning Interatomic Potentials for Solid-State
Precipitation},author={Piersante, Lorenzo and Natarajan, Anirudh Raju},year={2026},journal={Physical Review Materials},volume={10},number={9},pages={093802},issn={2475-9953},doi={10.1103/qyb1-7j1p},langid={english},}
@misc{liyanage_2026_crackingcase,title={Cracking the Case: Fluctuations Enhance Ductility in
Refractory Alloys},shorttitle={Cracking the Case},author={Liyanage, Manura and Chmielewska, Julia and Vermeij, Tijmen and Michler, Johann and Leinenbach, Christian and Curtin, W. A. and Natarajan, Anirudh Raju},year={2026},publisher={arXiv},doi={10.48550/ARXIV.2609.13465},copyright={Creative Commons Attribution Non Commercial No Derivatives
4.0 International},langid={english},keywords={FOS: Physical sciences,Materials Science
(cond-mat.mtrl-sci)},}
@article{muller_2025_constructingmulticomponent,title={Constructing Multicomponent Cluster Expansions with
Machine-Learning and Chemical Embedding},author={M{\"u}ller, Yann L. and Natarajan, Anirudh Raju},year={2025},journal={npj Computational Materials},volume={11},number={1},pages={60},issn={2057-3960},doi={10.1038/s41524-025-01543-3},langid={english},}
@article{nazari_2025_configuringliquid,title={Configuring a {{Liquid State High}}-{{Entropy Metal Alloy
Electrocatalyst}}},author={Nazari, Sahar and Najmi, Ali and Kumar, Priyank and Zavabeti, Ali and Allioux, Francois-Marie and Natarajan, Anirudh Raju and Esrafilzadeh, Dorna and Jalili, Ali R.},year={2025},journal={Small},volume={21},number={32},pages={2504087},publisher={Wiley},issn={1613-6810, 1613-6829},doi={10.1002/smll.202504087},copyright={http://creativecommons.org/licenses/by/4.0/},langid={english},}
@article{muller_2024_firstprinciplesthermodynamics,title={First-Principles Thermodynamics of Precipitation in
Aluminum-Containing Refractory Alloys},author={M{\"u}ller, Yann L. and Natarajan, Anirudh Raju},year={2024},journal={Acta Materialia},volume={274},pages={119995},issn={13596454},doi={10.1016/j.actamat.2024.119995},langid={english},}
@article{puchala_2023_casmsoftware,title={{{CASM}} --- {{A}} Software Package for First-Principles
Based Study of Multicomponent Crystalline Solids},author={Puchala, Brian and Thomas, John C. and Natarajan, Anirudh Raju and Goiri, Jon Gabriel and Behara, Sesha Sai and Kaufman, Jonas L. and {Van der Ven}, Anton},year={2023},journal={Computational Materials Science},volume={217},pages={111897},issn={09270256},doi={10.1016/j.commatsci.2022.111897},langid={english},}
@article{shi_2023_partitioningca,title={Partitioning of {{Ca}} to Metastable Precipitates in a
{{Mg-rare}} Earth Alloy},author={Shi, Qianying and Natarajan, Anirudh Raju and {Van der
Ven}, Anton and Allison, John},year={2023},journal={Materials Research Letters},volume={11},number={3},pages={222--230},issn={2166-3831},doi={10.1080/21663831.2022.2138724},langid={english},}
@inproceedings{liu_2022_costsensitiveexperimental,title={Cost-{{Sensitive Experimental Design}} for {{Atomistic
Modeling}}},booktitle={{{ICML}} 2022 {{Workshop}} on {{Adaptive Experimental
Design}} and {{Active Learning}} in the {{Real World}}},author={Liu, Chong and Natarajan, Anirudh Raju and Ober, Derick Evan and {Van der Ven}, Anton and Wang, Yu-Xiang},year={2022},langid={english},}
@article{walsh_2022_orderparameters,title={Order Parameters for Antiferromagnetic Structures: {{A}}
First-Principles Study of Iridium Manganese},shorttitle={Order Parameters for Antiferromagnetic Structures},author={Walsh, Flynn and Natarajan, Anirudh Raju and {Van der Ven}, Anton},year={2022},journal={Physical Review Materials},volume={6},number={4},pages={044402},issn={2475-9953},doi={10.1103/PhysRevMaterials.6.044402},langid={english},}
@article{kolli_2021_sixnew,title={Six New Transformation Pathways Connecting Simple Crystal
Structures and Common Intermetallic Crystal Structures},author={Kolli, Sanjeev Krishna and Natarajan, Anirudh Raju and {Van
der Ven}, Anton},year={2021},journal={Acta Materialia},volume={221},pages={117429},issn={13596454},doi={10.1016/j.actamat.2021.117429},langid={english},}
@article{thomas_2021_comparingcrystal,title={Comparing Crystal Structures with Symmetry and Geometry},author={Thomas, John C. and Natarajan, Anirudh Raju and {Van der
Ven}, Anton},year={2021},journal={npj Computational Materials},volume={7},number={1},pages={164},issn={2057-3960},doi={10.1038/s41524-021-00627-0},langid={english},}
@article{kolli_2020_discoveringhierarchies,title={Discovering Hierarchies among Intermetallic Crystal
Structures},author={Kolli, Sanjeev Krishna and Natarajan, Anirudh Raju and Thomas, John C. and Pollock, Tresa M. and {Van der Ven}, Anton},year={2020},journal={Physical Review Materials},volume={4},number={11},pages={113604},issn={2475-9953},doi={10.1103/PhysRevMaterials.4.113604},langid={english},}
@article{natarajan_2020_crystallographythermodynamics,title={Crystallography, Thermodynamics and Phase Transitions in
Refractory Binary Alloys},author={Natarajan, Anirudh Raju and Dolin, Pavel and {Van der Ven}, Anton},year={2020},journal={Acta Materialia},volume={200},pages={171--186},issn={13596454},doi={10.1016/j.actamat.2020.08.034},langid={english},}
@article{teichert_2020_scalebridging,title={Scale Bridging Materials Physics: {{Active}} Learning
Workflows and Integrable Deep Neural Networks for Free Energy
Function Representations in Alloys},shorttitle={Scale Bridging Materials Physics},author={Teichert, G.H. and Natarajan, Anirudh Raju and {Van der
Ven}, A. and Garikipati, K.},year={2020},journal={Computer Methods in Applied Mechanics and Engineering},volume={371},pages={113281},issn={00457825},doi={10.1016/j.cma.2020.113281},langid={english},}
@article{natarajan_2019_understandingdeformation,title={Toward an {{Understanding}} of {{Deformation Mechanisms}}
in {{Metallic Lithium}} and {{Sodium}} from
{{First-Principles}}},author={Natarajan, Anirudh Raju and {Van der Ven}, Anton},year={2019},journal={Chemistry of Materials},volume={31},number={19},pages={8222--8229},issn={0897-4756, 1520-5002},doi={10.1021/acs.chemmater.9b03422},langid={english},}
@article{solomon_2019_stabilitystraindriven,title={Stability and Strain-Driven Evolution of {$\beta\prime$}
Precipitate in {{Mg-Y}} Alloys},author={Solomon, Ellen L.S. and Natarajan, Anirudh Raju and Roy, Arunabha Mohan and Sundararaghavan, Veera and {Van der Ven}, Anton and Marquis, Emmanuelle A.},year={2019},journal={Acta Materialia},volume={166},pages={148--157},issn={13596454},doi={10.1016/j.actamat.2018.12.026},langid={english},}
@article{teichert_2019_machinelearning,title={Machine Learning Materials Physics: {{Integrable}} Deep
Neural Networks Enable Scale Bridging by Learning Free Energy
Functions},shorttitle={Machine Learning Materials Physics},author={Teichert, G.H. and Natarajan, Anirudh Raju and {Van der
Ven}, A. and Garikipati, K.},year={2019},journal={Computer Methods in Applied Mechanics and Engineering},volume={353},pages={201--216},issn={00457825},doi={10.1016/j.cma.2019.05.019},langid={english},}
@article{thomas_2019_machinelearning,title={Machine learning the density functional theory potential
energy surface for the inorganic halide perovskite
CsPbBr<sub>3</sub>},author={Thomas, John C. and Bechtel, Jonathon S. and Natarajan, Anirudh Raju and Van der Ven, Anton},year={2019},journal={Physical Review B},volume={100},number={13},pages={134101},issn={2469-9950, 2469-9969},doi={10.1103/PhysRevB.100.134101},langid={english},}
@article{aagesen_2018_prismsintegrated,title={{{PRISMS}}: {{An Integrated}}, {{Open-Source Framework}}
for {{Accelerating Predictive Structural Materials Science}}},shorttitle={{{PRISMS}}},author={Aagesen, L. K. and Adams, J. F. and Allison, J. E. and Andrews, W. B. and {Araullo-Peters}, V. and Berman, T. and Chen, Z. and Daly, S. and Das, S. and DeWitt, S. and Ganesan, S. and Garikipati, K. and Gavini, V. and Githens, A. and Hedstrom, M. and Huang, Z. and Jagadish, H. V. and Jones, J. W. and Luce, J. and Marquis, E. A. and Misra, A. and Montiel, D. and Motamarri, P. and Murphy, A. D. and Natarajan, A. R. and Panwar, S. and Puchala, B. and Qi, L. and Rudraraju, S. and Sagiyama, K. and Solomon, E. L. S. and Sundararaghavan, V. and Tarcea, G. and Teichert, G. H. and Thomas, J. C. and Thornton, K. and {Van der Ven}, A. and Wang, Z. and Weymouth, T. and Yang, C.},year={2018},journal={JOM},volume={70},number={10},pages={2298--2314},issn={1047-4838, 1543-1851},doi={10.1007/s11837-018-3079-6},langid={english},}
@article{heinze_2018_crystallographysubstitution,title={Crystallography and substitution patterns in the
ZrO<sub>2</sub> - YTaO<sub>4</sub> system},author={Heinze, Stefan G. and Natarajan, Anirudh Raju and Levi, Carlos G. and Van der Ven, Anton},year={2018},journal={Physical Review Materials},volume={2},number={7},pages={073607},issn={2475-9953},doi={10.1103/PhysRevMaterials.2.073607},langid={english},}
@article{natarajan_2018_connectingsimpler,title={Connecting the {{Simpler Structures}} to {{Topologically
Close-Packed Phases}}},author={Natarajan, Anirudh Raju and {Van der Ven}, Anton},year={2018},journal={Physical Review Letters},volume={121},number={25},pages={255701},issn={0031-9007, 1079-7114},doi={10.1103/PhysRevLett.121.255701},langid={english},}
@article{natarajan_2018_machinelearningconfigurational,title={Machine-Learning the Configurational Energy of
Multicomponent Crystalline Solids},author={Natarajan, Anirudh Raju and {Van der Ven}, Anton},year={2018},journal={npj Computational Materials},volume={4},number={1},pages={56},issn={2057-3960},doi={10.1038/s41524-018-0110-y},langid={english},}
@article{vanderven_2018_firstprinciplesstatistical,title={First-{{Principles Statistical Mechanics}} of
{{Multicomponent Crystals}}},author={{Van der Ven}, A. and Thomas, J.C. and Puchala, B. and Natarajan, Anirudh Raju},year={2018},journal={Annual Review of Materials Research},volume={48},number={1},pages={27--55},issn={1531-7331, 1545-4118},doi={10.1146/annurev-matsci-070317-124443},langid={english},}
@article{dewitt_2017_misfitdrivenbetappp,title={Misfit-driven $\beta^{\prime\prime\prime}$ precipitate
composition and morphology in Mg-Nd alloys},author={DeWitt, Stephen and Solomon, Ellen L.S. and Natarajan, Anirudh Raju and Araullo-Peters, Vicente and Rudraraju, Shiva and Aagesen, Larry K. and Puchala, Brian and Marquis, Emmanuelle A. and van der Ven, Anton and Thornton, Katsuyo and Allison, John E.},year={2017},journal={Acta Materialia},volume={136},pages={378-389},issn={13596454},doi={10.1016/j.actamat.2017.06.053},langid={english},}
@article{natarajan_2017_firstprinciplesinvestigation,title={First-Principles Investigation of Phase Stability in the
{{Mg-Sc}} Binary Alloy},author={Natarajan, Anirudh Raju and {Van der Ven}, Anton},year={2017},journal={Physical Review B},volume={95},number={21},pages={214107},issn={2469-9950, 2469-9969},doi={10.1103/PhysRevB.95.214107},langid={english},}
@article{natarajan_2017_symmetryadaptedorder,title={Symmetry-Adapted Order Parameters and Free Energies for
Solids Undergoing Order-Disorder Phase Transitions},author={Natarajan, Anirudh Raju and Thomas, John C. and Puchala, Brian and {Van der Ven}, Anton},year={2017},journal={Physical Review B},volume={96},number={13},pages={134204},issn={2469-9950, 2469-9969},doi={10.1103/PhysRevB.96.134204},langid={english},}
@article{natarajan_2017_unifieddescription,title={A Unified Description of Ordering in {{HCP Mg-RE}} Alloys},author={Natarajan, Anirudh Raju and {Van der Ven}, Anton},year={2017},journal={Acta Materialia},volume={124},pages={620--632},issn={13596454},doi={10.1016/j.actamat.2016.10.057},langid={english},}
@article{teichert_2017_comparisonredlichkister,title={A Comparison of {{Redlich-Kister}} Polynomial and Cubic
Spline Representations of the Chemical Potential in Phase
Field Computations},author={Teichert, Gregory H. and Gunda, N.S. Harsha and Rudraraju, Shiva and Natarajan, Anirudh Raju and Puchala, Brian and Garikipati, Krishna and {Van der Ven}, Anton},year={2017},journal={Computational Materials Science},volume={128},pages={127--139},issn={09270256},doi={10.1016/j.commatsci.2016.11.024},langid={english},}
@article{chen_2016_effectsstrain,title={Effects of strain on the stability of tetragonal
ZrO<sub>2</sub>},author={Chen, Min-Hua and Thomas, John C. and Natarajan, Anirudh Raju and Van der Ven, Anton},year={2016},journal={Physical Review B},volume={94},number={5},pages={054108},issn={2469-9950, 2469-9969},doi={10.1103/PhysRevB.94.054108},langid={english},}
@article{natarajan_2016_earlystages,title={On the Early Stages of Precipitation in Dilute
{{Mg}}--{{Nd}} Alloys},author={Natarajan, Anirudh Raju and Solomon, Ellen L.S. and Puchala, Brian and Marquis, Emmanuelle A. and {Van der Ven}, Anton},year={2016},journal={Acta Materialia},volume={108},pages={367--379},issn={13596454},doi={10.1016/j.actamat.2016.01.055},langid={english},}
