Lab Home | Phone | Search
Center for Nonlinear Studies  Center for Nonlinear Studies
 Colloquia Archive 
 Postdoc Seminars Archive 
 Quantum Lunch 
 Quantum Lunch Archive 
 CMS Colloquia 
 Q-Mat Seminars 
 Q-Mat Seminars Archive 
 P/T Colloquia 
 Kac Lectures 
 Kac Fellows 
 Dist. Quant. Lecture 
 Ulam Scholar 
 CNLS Fellowship Application 
 Student Program 
 Past Visitors 
 History of CNLS 
 Maps, Directions 
 CNLS Office 
Thursday, April 26, 2012
2:00 PM - 3:00 PM
CNLS Conference Room (TA-3, Bldg 1690)

Postdoc Seminar

A new methodology to uncover the true atomic structure of complex materials

Claire White
T-1 and CNLS

Ordinary Portland cement-based (OPC) concrete is the most used building material world-wide and is the 2nd most used resource, after water. However, concrete is the 3rd highest CO2 emitter, accounting for 5-8% of all man-made emissions, and therefore there is massive scope for technological development of alternative concretes. Here, a new methodology to elucidate accurate structural representations of complex materials will be outlined, which combines total scattering and computational chemistry. The disordered aluminosilicate material, metakaolin, an alternative cement precursor, will be used as the case study, and it will be shown that the methodology reveals the existence of III-coordinated aluminum, which has never before been shown to exist in this material. This research exemplified the power of combining local structural data (i.e., neutron pair distribution function analysis) with first-principles calculations for amorphous materials, especially when used in an iterative manner to maintain thermodynamic feasibility and agreement with experimental data.

Host: Kipton Barros, T-4 and CNLS