Teaching machines how to find new materials

Machine learning is a technique that was developed in the field of┬ácomputer science, but is meanwhile rapidly spreading for applications in many other disciplines. Originally intended as a tool for pattern recognition, machine learning algorithms can be taught to extract trends in large data-sets, which can then be used to make accurate predictions beyond the Read More …

How to force elements to bond

Most non-elemental materials that we know have been synthesized using chemical processes that occur at conditions close to what we call “ambient”, meaning with temperatures within a few hundred ┬░C and at atmospheric pressures. At these conditions, many elements react with each other and form compounds. However, there are some exceptional elements that simply will Read More …

Discovery of ultralow thermal conductivity in new Heusler compounds

Semiconducting half and, to a lesser extent, full Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors. However, intrinsically high thermal conductivity resulting in a limited thermoelectric efficiency has so far impeded their widespread use in practical applications. Here, we report the computational discovery of a class of Read More …