title: Chemical evolution via beta decay: a case study in strontium-90.
abstract: Using (90)Sr as a representative isotope, we present a framework for understanding beta decay within the solid state. We quantify three key physical and chemical principles, namely momentum-induced recoil during the decay event, defect creation due to physical displacement, and chemical evolution over time. A fourth effect, that of electronic excitation, is also discussed, but this is difficult to quantify and is strongly material dependent. The analysis is presented for the specific cases of SrTiO(3) and SrH(2). By comparing the recoil energy with available threshold displacement data we show that in many beta-decay situations defects such as Frenkel pairs will not be created during decay as the energy transfer is too low. This observation leads to the concept of chemical evolution over time, which we quantify using density functional theory. Using a combination of Bader analysis, phonon calculations and cohesive energy calculations, we show that beta decay leads to counter-intuitive behavior that has implications for nuclear waste storage and novel materials design.
authors: Nanochemistry Research Institute, Curtin University, Perth, WA 6845, Australia. N.Marks@curtin.edu.au
authors: N A
authors: NA
authors: Marks
authors: D J
authors: DJ
authors: Carter
authors: M
authors: M
authors: Sassi
authors: A L
authors: AL
authors: Rohl
authors: K E
authors: KE
authors: Sickafus
authors: B P
authors: BP
authors: Uberuaga
authors: C R
authors: CR
authors: Stanek
mesh_terms: D001610:Beta Particles; D004735:Energy Transfer; D019418:Evolution, Chemical; D006859:Hydrogen / Q000737:chemistry*; D008956:Models, Chemical; D010087:Oxides / Q000737:chemistry*; D011789:Quantum Theory; D013324:Strontium / Q000737:chemistry*; D014025:Titanium / Q000737:chemistry*
chemical_list: D010087:Oxides; D006859:Hydrogen; D014025:Titanium; C119252:strontium titanium oxide; D013324:Strontium