Design principles for radiation-resistant solid solutions

Article

关键词: AUGMENTED-WAVE METHOD;    FE-CR ALLOYS;    IRRADIATION-CREEP;    GRAIN-BOUNDARY;    PHENOMENOLOGICAL COEFFICIENTS;    STRUCTURAL-MATERIALS;    PHASE-STABILITY;    POINT-DEFECTS;    DILUTE ALLOYS;    CU-NB;   

DOI  :  10.1103/PhysRevB.95.174102

来源: SCIE

【 摘 要 】

We develop a multiscale approach to quantify the increase in the recombined fraction of point defects under irradiation resulting from dilute solute additions to a solid solution. This methodology provides design principles for radiation-resistant materials. Using an existing database of solute diffusivities, we identify Sb as one of the most efficient solutes for this purpose in a Cu matrix. We perform density-functional-theory calculations to obtain binding and migration energies of Sb atoms, vacancies, and self-interstitial atoms in various configurations. The computed data informs the self-consistent mean-field formalism to calculate transport coefficients, allowing us to make quantitative predictions of the recombined fraction of point defects as a function of temperature and irradiation rate using homogeneous rate equations. We identify two different mechanisms according to which solutes lead to an increase in the recombined fraction of point defects; at low temperature, solutes slow down vacancies (kinetic effect), while at high temperature, solutes stabilize vacancies in the solid solution (thermodynamic effect). Extension to other metallic matrices and solutes are discussed.

【 授权许可】

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