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Material Measurement Laboratory / Chemical Sciences Division

Chemical Informatics Group

Projects/Programs

Displaying 26 - 27 of 27
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Validation of Density Functional Theory for Materials

Completed
A variety of systems will be considered in this work: Pure and alloy solids will be studied using periodic DFT methods with three distinct crystal structures that are relevant to the widely-used CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) method. This study emphasizes the
Figure with data points and lines, with the x axis labeled “unreliability” and the y axis labeled “error”.

Virtual Measurements

Ongoing
Intended Impact When engineering data, such as for reactive-chemical hazards, are obtained using quantum chemistry, the lack of associated uncertainties means that the reliability of the data is poorly known. Safety thus requires a skeptical view, often leading to expensive over-design. Objective
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