TY - JOUR

T1 - Tritium Solubility in Li2TiO3 from First-Principles Simulations

AU - Murphy, Samuel T.

PY - 2014/12/26

Y1 - 2014/12/26

N2 - An understanding of the fundamental processes governing the release of tritium from a ceramic breeder material is a requirement for the development of breeder blanket technologies for future fusion reactors. Here, density functional theory is used to study tritium accommodating defects in one of the leading breeder blanket candidate materials, Li2TiO3. Defect formation energies are combined with simple thermodynamics to predict the mechanisms of tritium solubility across a range of conditions relevant to a fusion reactor. The simulations predict very different modes of tritium accommodation depending on the stoichiometry of the crystal and the oxygen partial pressure. In addition, the simulations show how the incorporation of a significant tritium concentration can modify the defect chemistry of the host matrix.

AB - An understanding of the fundamental processes governing the release of tritium from a ceramic breeder material is a requirement for the development of breeder blanket technologies for future fusion reactors. Here, density functional theory is used to study tritium accommodating defects in one of the leading breeder blanket candidate materials, Li2TiO3. Defect formation energies are combined with simple thermodynamics to predict the mechanisms of tritium solubility across a range of conditions relevant to a fusion reactor. The simulations predict very different modes of tritium accommodation depending on the stoichiometry of the crystal and the oxygen partial pressure. In addition, the simulations show how the incorporation of a significant tritium concentration can modify the defect chemistry of the host matrix.

U2 - 10.1021/jp508875y

DO - 10.1021/jp508875y

M3 - Journal article

VL - 118

SP - 29525

EP - 29532

JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

SN - 1932-7447

IS - 51

ER -