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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2603.28683 |
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| _version_ | 1866917370204782592 |
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| author | Suchan, Klara Mohanty, Shaswat Zhai, Hanfeng Cai, Wei |
| author_facet | Suchan, Klara Mohanty, Shaswat Zhai, Hanfeng Cai, Wei |
| contents | We present a fully automated framework for extracting interatomic force constants (IFCs) directly from X-ray thermal diffuse scattering (TDS) data. By formulating scattering intensity as a differentiable function of a symmetry-reduced IFC parameterization, we enable gradient-based optimization via direct, Cholesky-based sampling of correlated atomic displacements at thermal equilibrium. This approach bypasses the computational bottleneck of repeated Hessian matrix diagonalizations, significantly accelerating the inversion process. Benchmark tests demonstrate that the framework accurately recovers ground-truth IFCs and phonon dispersion relations, providing a robust, high-throughput pathway for studying lattice dynamics across diverse crystalline materials. This method bridges the gap between experimental observations and computational modeling, enabling the direct integration of TDS data into the refinement of high-fidelity inter-atomic potentials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_28683 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Learning Interatomic Force Coefficients from X-ray Thermal Diffuse Scattering Data Suchan, Klara Mohanty, Shaswat Zhai, Hanfeng Cai, Wei Computational Physics We present a fully automated framework for extracting interatomic force constants (IFCs) directly from X-ray thermal diffuse scattering (TDS) data. By formulating scattering intensity as a differentiable function of a symmetry-reduced IFC parameterization, we enable gradient-based optimization via direct, Cholesky-based sampling of correlated atomic displacements at thermal equilibrium. This approach bypasses the computational bottleneck of repeated Hessian matrix diagonalizations, significantly accelerating the inversion process. Benchmark tests demonstrate that the framework accurately recovers ground-truth IFCs and phonon dispersion relations, providing a robust, high-throughput pathway for studying lattice dynamics across diverse crystalline materials. This method bridges the gap between experimental observations and computational modeling, enabling the direct integration of TDS data into the refinement of high-fidelity inter-atomic potentials. |
| title | Learning Interatomic Force Coefficients from X-ray Thermal Diffuse Scattering Data |
| topic | Computational Physics |
| url | https://arxiv.org/abs/2603.28683 |