DOE OSTI · 3017015
Mechanistic Insights into Defect-Mediated Crystallization Revealed by Lattice Strain Evolution
Abstract
Structural defects and lattice strain are intrinsic to many crystalline materials, yet their roles in controlling chemical reaction mechanisms and directing crystallization pathways remain poorly understood. Here, in this study, we revealed the three-dimensional evolution of strain and dislocation defects at the nanoscale during the growth of heterogeneously nucleated barite (BaSO 4 ) and calcite (CaCO 3 ) crystals by using coherent X-ray scattering, electron microscopy, and molecular simulations. Unlike barite, which formed with minimal internal strain, calcite developed dislocation defects and exhibited spatially varying strain that increased during growth. During growth in Sr-rich solutions, calcite likely incorporates Sr 2+ into the defects, which further modulates the local lattice structure and increases both the compressive and tensile strain. These findings suggest that calcite crystallization was likely dominated by attachment of precursor phases, which gave rise to defect-enriched domain structures not predicted by classical growth models. By linking defect formation to ion incorporation and growth dynamics, this work provides fundamental insight into how lattice-level strain heterogeneity governs the chemical reactivity of ionic crystals.
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Yuan, Ke [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000305650929), Weber, Juliane [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000179610220), Rampal, Nikhil [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000321435874), Fang, Zhengwu [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)] (ORCID:0000000209103714), You, Jiahui [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000339762195), Boebinger, Matthew G. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)] (ORCID:0000000196222043), Zhang, Rui [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000308405056), Cha, Wonsuk [Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)], Anovitz, Lawrence M. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000226098750), Lee, Sang Soo [Argonne National Laboratory (ANL), Argonne, IL (United States)] (ORCID:000000018585474X), Suzana, Ana [Argonne National Laboratory (ANL), Argonne, IL (United States)] (ORCID:0000000157367506), Fenter, Paul [Argonne National Laboratory (ANL), Argonne, IL (United States)] (ORCID:0000000266729748), Stack, Andrew G. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000343553679). 2026-01-08. Mechanistic Insights into Defect-Mediated Crystallization Revealed by Lattice Strain Evolution. https://doi.org/10.1021/jacs.5c11233
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