Hydrogen Diffusion in BCC-Fe: DFT study of Tensorial Stress Effects and Interactions with Point Defects

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Descripción del proyecto:

Investigación desarrollada dentro del proyecto ADSORBENT (Advanced Modeling Techniques for Hydrogen Embrittlement),

un estudio computacional multiescala de los mecanismos que participan en el fenómeno de fragilización por hidrógeno de aleaciones férreas.

Descripción del dataset:

Data generated by means of DFT calculations of hydrogen interstitial in the BCC lattice of iron. They include:

- Calculated energy landscape of Hydrogen as an interstitial in the absence of other defects or mechanical stress

- Calculations of the transition barriers between high-symmetry sites in the BCC-Fe lattice in stress-free configurations

- Calculations of the transition barriers between high-symmetry sites in the BCC-Fe lattice when subjected to hydrostatic, uniaxial and shear stress states.

- Calculations of the transition barriers between high-symmetry sites in the BCC-Fe lattice in the vicinity of a vacancy

- Calculations of the transition barriers between high-symmetry sites in the BCC-Fe lattice for two hydrogen interstitials.

FICHEROS

1. Ficheros (Relación de todos los ficheros que se incluyen en el dataset, estructura breve descripción de su contenido, indicar formato, idioma, versión, etc.)

All the output files are .castep files, plain text files obtained from Materials Studio CASTEP version 2022.

All the output files are in English.

The files are classified into three folders, named "Fe54H", "Fe53H" and "Fe54HH" for their homonym systems.

The Fe53H and Fe54HH folders share the same internal structure, with three subfolders each: "stable" with the output files for the final calculations of the stable configurations of the system , "transitions" with the output files for the final calculations of the transition configurations of the system, and "refs", with the output files for the reference calculations required for the system.

The stable calculations are named following the code Ha_NNbb_c. Where:

a is either H or V corresponding to the Fe54HH and Fe53H systems respectively.

bb is the distance between both defects as one less than the integer fraction of the distance and the distance constant in the reference configuration.

c is an integer that separates diffrent configurations with equal distances.

The transition calculations are named following the code Ha_xx_XNNyy_Y. Where:

a is either H or V corresponding to the Fe54HH and Fe53H systems respectively.

xx_X and yy_Y correspond to the bb_c parameters in the stable calculations linked by the calculated transition.

The Fe54H folder groups six subfolders: "refs" holds the output files for the reference calculations for the Iron Hydrogen system, the "Equilibrium" folder holds the output files for the calculations of the system without external stresses while the "Hydrostatic", "Shear", and "Uniaxial" folders group the results for the system after applying their respective stress states. The "Phonons" folder has the output files for stimating the zero point energy correction of the system at different stress conditions. The "Equilibrium", Hydrostatic", "Shear", "Uniaxial" and "Phonons" folders are split into four subfolders for the system without hydrogen ("Fe54"), and with the hydrogen atom placed on the tetrahedral site ("Fe54H_T") and the first ("Fe54H_X") and second ("Fe54H_O") saddle points.

The naming of the files in these folders follow the following convenction: A@BC.castep, Where:

A refers to the studied hydrogen placement in the system: T in tetrahedral site, O in octahedral site, X in the X site and N for the system with no hydrogen.

B refers to the stress state: E for no external stress, P for hydrostatic state, S/2S for shear states along non-degenerated/degenerated directions and U/2U for uniaxial states along non-degenerated/degenerated directions.

C refers to the stress intensity in -1/10 GPa.