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

<p>Descripción del proyecto:</p> <p> Investigación desarrollada dentro del proyecto ADSORBENT (Advanced Modeling Techniques for Hydrogen Embrittlement),</p> <p> un estudio computacional multiescala de los mecanismos que participan en el fenómeno de fragilización por hidrógeno de aleaciones férreas.</p> <p></p> <p>Descripción del dataset: </p> <p> Data generated by means of DFT calculations of hydrogen interstitial in the BCC lattice of iron. They include:</p> <p> - Calculated energy landscape of Hydrogen as an interstitial in the absence of other defects or mechanical stress</p> <p> - Calculations of the transition barriers between high-symmetry sites in the BCC-Fe lattice in stress-free configurations</p> <p> - Calculations of the transition barriers between high-symmetry sites in the BCC-Fe lattice when subjected to hydrostatic, uniaxial and shear stress states.</p> <p> - Calculations of the transition barriers between high-symmetry sites in the BCC-Fe lattice in the vicinity of a vacancy</p> <p> - Calculations of the transition barriers between high-symmetry sites in the BCC-Fe lattice for two hydrogen interstitials.</p> <p>