A Computational Look into Melting Predicts a Very High Melting Compound

This paper from Axel van de Walle’s group sounds interesting: Researchers predict material with record-setting melting point [see also this WaPo story]:

The experimental record-holder is a substance made from the elements hafnium, tantalum, and carbon (Hf-Ta-C). But these new calculations suggest that an optimal composition of hafnium, nitrogen, and carbon — HfN0.38C0.51 — is a promising candidate to set a new mark. The next step, which the researchers are undertaking now, is to synthesize the material and corroborate the findings in the lab.

“The advantage of starting with the computational approach is we can try lots of different combinations very cheaply and find ones that might be worth experimenting with in the lab,” said Axel van de Walle, associate professor of engineering and co-author of the study with postdoctoral researcher Qijun Hong. “Otherwise we’d just be shooting in the dark. Now we know we have something that’s worth a try.”

“The advantage of starting with the computational approach is we can try lots of different combinations very cheaply and find ones that might be worth experimenting with in the lab.”
The researchers used a computational technique that infers melting points by simulating physical processes at the atomic level, following the law of quantum mechanics.

About Abi

My name is T. A. Abinandanan, and I am a professor of Materials Engineering at the Indian Institute of Science, Bangalore.
This entry was posted in New and Interesting and tagged , , , , . Bookmark the permalink.

Leave a Reply

Fill in your details below or click an icon to log in:

WordPress.com Logo

You are commenting using your WordPress.com account. Log Out /  Change )

Google photo

You are commenting using your Google account. Log Out /  Change )

Twitter picture

You are commenting using your Twitter account. Log Out /  Change )

Facebook photo

You are commenting using your Facebook account. Log Out /  Change )

Connecting to %s