Hydrogen Diffusion in BCC-Fe: DFT study of Tensorial Stress Effects and Interactions with Point Defects
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https://edatos.consorciomadrono.es/citation?persistentId=doi:10.21950/CW20RU
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资源简介：
<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>
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<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>
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提供机构：
e-cienciaDatos
创建时间：
2023-11-30
