RT Journal Article
SR Electronic
T1 Predicting short-range order and correlated phenomena in disordered crystalline materials
JF Science Advances
JO Sci Adv
FD American Association for the Advancement of Science
SP eabc2758
DO 10.1126/sciadv.abc2758
VO 6
IS 35
A1 O’Quinn, Eric C.
A1 Sickafus, Kurt E.
A1 Ewing, Rodney C.
A1 Baldinozzi, Gianguido
A1 Neuefeind, Joerg C.
A1 Tucker, Matthew G.
A1 Fuentes, Antonio F.
A1 Drey, Devon
A1 Lang, Maik K.
YR 2020
UL http://advances.sciencemag.org/content/6/35/eabc2758.abstract
AB Disordered crystalline materials are used in a wide variety of energy-related technologies. Recent results from neutron total scattering experiments have shown that the atomic arrangements of many disordered crystalline materials are not random nor are they represented by the long-range structure observed from diffraction experiments. Despite the importance of disordered materials and the impact of disorder on the expression of physical properties, the underlying fundamental atomic-scale rules of disordering are not currently well understood. Here, we report that heterogeneous disordering (and associated structural distortions) can be understood by the straightforward application of Pauling’s rules (1929). This insight, corroborated by first principles calculations, can be used to predict the short-range, atomic-scale changes that result from structural disordering induced by extreme conditions associated with energy-related applications, such as high temperature, high pressure, and intense radiation fields.