2026-10-10T07:46:43Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33799861 2026-09-15T14:34:11Z portal_1197 item_type_3 month_year_09_2026

Data for Hybrid quantum/classical study of hydrogen-decorated screw dislocations in tungsten : ultrafast pipe diffusion, core reconstruction, and effects on glide mechanism Petr Grigorev (14154021) T. D. Swinburne (24888217) James R. Kermode (14201739) Plasma (Ionized gases) Tungsten Dislocations in metals Migrated from ePrints The interaction of hydrogen (H) with dislocations in tungsten (W) must be understood in order to model the mechanical response of future plasma-facing materials for fusion applications. Here, hybrid quantum mechanics/molecular mechanics (QM/MM) simulations are employed to study the ⟨111⟩ screw dislocation glide in W in the presence of H, using the virtual work principle to obtain energy barriers for dislocation glide, H segregation, and pipe diffusion. We provide a convincing validation of the QM/MM approach against full DFT energy-based methods. This is possible because the compact core and relatively weak elastic fields of ⟨111⟩ screw dislocations allow them to be contained in periodic DFT supercells. We also show that H segregation stabilizes the split-core structure while leaving the Peierls barrier almost unchanged. Furthermore, we find an energy barrier of less than 0.05 eV for pipe diffusion of H along dislocation cores. Our quantum-accurate calculations provide important reference data for the construction of larger-scale material models.<br><br>--> Software Required The scripts were tested to run with python3.7 with installing Anaconda distribution recommended. An environment with required python version can be created by running a command: conda create -n py3 python=3.7 numpy==1.18.1 After that one can use provided requirements.txt file to install extra packages by running (with numpy pre-installed): pip install -r requirements.txt After that simply running make would run the scripts and create pdfs of the graphs. -->Description of the files: GraphSettings.py - contains set of settings for matplotlib. plot_tools.py, nebForceIntegrator.py, differential_displacement.py - set of functions and routines for data processing and plotting. cluster_quad_core_structure.py - script to build figure 1, requires no extra files. quad_vs_cyl_eam3.py - script to build figure 3 of the manuscript, requires only size_comparison_new.csv data file. Averaged_QMMM_vs_DFT_MD.py - script to build figure 2 of the manuscript, requires associated data files noted in readme. Core_structure_with_H_relaxed_with_barrier.py - script to build figure 4 of the manuscript, requires associated data files noted in readme. H_at_SD_migration_barrier_e_only.py - script to build figure 6(a) of the manuscript, requires associated data files noted in readme. H_positions_along_x_y_traj_elastic.py - script to build figure 6(b) of the manuscript, requires associated data files noted in readme. 2020-02-25T00:00:00Z Dataset Dataset 10.82444/warw.33799861.v1 https://figshare.com/articles/dataset/Data_for_Hybrid_quantum_classical_study_of_hydrogen-decorated_screw_dislocations_in_tungsten_ultrafast_pipe_diffusion_core_reconstruction_and_effects_on_glide_mechanism/33799861 CC BY 4.0