We analyze chemical short-range order in equiatomic fcc NiCoV using molecular-dynamics snapshots generated with a machine-learned interatomic potential. Radial distribution functions identify stable coordination shells, while shell-resolved Warren-Cowley parameters and bond probabilities reveal continued chemical ordering after the radial structure has largely converged. The dominant signal is V-V avoidance in the first shell and V-V enrichment in the second shell, consistent with an L1$_2$-like local ordering tendency, while the third-shell response remains weak. Lagged Jensen-Shannon diagnostics show that bond statistics relax more slowly than the RDF. Principal component analysis of per-replica-centered bond probabilities resolves three collective modes: a V-sublattice ordering amplitude, a Ni-Co redistribution mode, and a Co-V exchange-like mode. These results show that scalar RDF convergence can miss slow chemical relaxation, and that shell-resolved bond statistics provide a compact route for tracking SRO development in multicomponent alloys.
Natural sanidine commonly preserves metastable chemical disorder at ambient conditions, but the local structural correlations associated with this disorder remain poorly understood due to a reliance on average-structure analysis alone. Here, we investigate single-crystal diffuse scattering in a natural sanidine from Dr...
Christin Wiggers, D. A. Chaney, Ella M. Schmidt· 0 citations
Core–valence (CV) correlation causes systematic milliangstrom-scale bond contractions in main-group molecules. We develop an analytic radial model for the structural all-electron–frozen-core (AE–FC) correction otherwise obtained from explicit second-order Møller–Plesset perturbation theory (MP2) calculations. Calibra...
F. Lazzari, L. Crisci, Vincenzo Barone· Journal of Chemical Theory a...· 0 citations
A systematic many-body expansion (MBE) analysis is presented for 1169 (H2O)4-23 cluster structures at the B3LYP-D3(BJ)/def2-TZVP level, with full enumeration of all monomer, dimer, and trimer subsystems. The per-molecule interaction energy converges toward the large-cluster limit following finite-size scaling governed...
Dapeng Zhang· Journal of Chemical Physics· 0 citations
Atomic coordinates specify a structure, but they do not reveal how chemical connectivity across several length scales relates to atomic motion and configurational energy ordering. We formulate chemically directed persistent homology at four resolutions---complete networks, individual sites, spatial fields, and substitu...
A workflow is introduced for constructing accurate, wavefunction-derived Kohn-Sham (KS) exchange-correlation (XC) energies across atomic and molecular species. Correlated total energies and densities are obtained from configuration interaction wave functions in a polarized triple-zeta basis, cc-pVTZ, and each wavefunct...
Interlayer interactions in two-dimensional materials can generate emergent phenomena absent in their constituent monolayers, including unconventional magnetic order, multiferroicity, and topological magnetic phases. Predicting such emergent behavior requires simultaneously resolving long-range dispersion, short-range o...
Kayahan Saritas, Hyeon-Jong Shin, Jaron T. Krogel et al.· 0 citations
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