'Digital alchemist' uses computer to design
new materials
29 January 2014, by Colin Poitras
August. "We are trying to design new materials on
the computer and we want to do this in some
rational fashion. That is, as opposed to an
Edisonian approach, where you're baking random
compounds in 100 different ovens in the hope that
something interesting serendipitously comes out of
one of them."
Serge Nakhmanson, associate professor of chemical,
materials, & biomolecular engineering, in a server room
at the Taylor L. Booth Engineering Center for Advanced
Technology. Credit: Peter Morenus/UConn Photo
Nakhmanson is one of three new faculty members
specializing in computational materials theory who
have been added to UConn's Institute of Materials
Science (IMS) over the past two years as part of a
targeted expansion of the University's materials
genomics and informatics research cluster. Those
new faculty are in addition to 10 computational
modeling specialists already on staff.
Materials genomics is critically important. Two
years ago, President Barack Obama launched the
Materials Genome Initiative, encouraging private
industry and academic institutions like UConn to
accelerate and share their research and
(Phys.org) —Serge Nakhmanson describes himself development of basic materials science in order to
as a 'digital alchemist.' A former scientist with the
spur innovation – much like geneticists shared DNA
Argonne National Laboratory, he specializes in the data through the Human Genome Project.
computer-based design and discovery of advanced
multifunctional materials.
Nakhmanson spends countless hours in his
research lab painstakingly tweaking the identities
of individual atoms and altering their chemical
bindings in an attempt to assemble new material
templates that have superior physical or chemical
behaviors. Those virtual materials may exhibit
enhanced electrical conductivity or mechanical
toughness. Or, in some cases, an entirely new
material may be created that performs differently
from anything else known to exist.
Rational design
"I consider myself a digital alchemist," says
Nakhmanson, who joined UConn's School of
Engineering as a full-time associate professor last
Various molecular units used in the design and assembly
of new polymeric materials. Credit: S.M. Nakhmanson,
M. Buongiorno Nardelli and J. Bernholc, Phys. Rev. Lett.
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92, 115504 (2004), copyright (2004) by The American
Physical Society, with permission from the author.
S. Pamir Alpay, professor and head of Materials
Science and Engineering department, says
Nakhmanson is a welcome addition to the materials
science community at UConn.
Different crystal structures sampled in the design of new
oxide materials with improved electronic properties.
Credit: Serge Nakhmanson. See related paper, W.D.
Parker, J.M. Rondinelli, and S.M. Nakhmanson, Phys.
Rev. B 84, 245126 (2011).
Nakhmanson views his work as the pursuit of
"The Materials Science & Engineering department satori, the Japanese Buddhist term for "sudden
is pleased to be able to hire Serge Nakhmanson as enlightenment."
a part of the ongoing materials genomics and
informatics efforts at UConn," Alpay says. "Serge's "Although a number of new computational
strategies exist to help us do what is called 'rational
expertise in modeling of multifunctional ferroic
materials at multiple length scales will significantly materials design,' the best tool at our disposal is
our intuition regarding a material's chemical and
strengthen our materials theory core."
physical properties," Nakhmanson says. "We have
to keep improving our intuition until the process of
The importance of intuition
materials discovery becomes effortless instead of
painstaking. Only then will we be able to claim that
Nakhmanson's research strongly depends on
collaborations with experimentalists, who grow and our satori state, our enlightenment, has been
reached."
characterize the functional materials and
nanostructures he creates.
"The idea is to find something that already exists in
nature and may even be well known, and then
study it in minute detail to learn more about what
makes this material behave the way it does,"
Nakhmanson says. "It is like trying to solve a brain
teaser. Eventually, you may learn enough to
understand how to alter the compound you have in
order to create a better version of it. Or you may
occasionally get surprised when the changes you
make produce something completely unexpected."
Nakhmanson, working with collaborators at
Argonne and the University of Illinois at Chicago,
recently received a $250,000 National Science
Foundation grant to explore ways of incorporating
tin, rather than lead, into piezoelectric and
ferroelectric materials that are commonly used in
sonar devices, sensors, and microelectronics. The
idea is to avoid using lead because of its toxicity.
But lead has certain unique electrochemical
properties that make it hard to replace. Tin on the
other hand, is environmentally benign, but requires
some digital alchemy (in the form of new customtailored compounds) to be persuaded to behave
like lead in various applications.
"We're trying to do something quite difficult here,"
Nakhmanson says. "We want to design a set of
chemical reactions that will assemble these novel
tin-based materials and infuse them with very
specific properties that we have envisioned. That is
not unlike growing a flower out of a bud by giving it
the right amount of sunlight, water, and feed. Our
success is not guaranteed, though, as sometimes,
despite all your efforts, you realize that the flowers
you want will never grow from the buds you have
under the conditions you can provide. But even that
experience is valuable, because it helps us learn
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what really works and what does not, and why. The
best sort of a research project is one that remains
interesting no matter what twists and turns it takes."
Provided by University of Connecticut
APA citation: 'Digital alchemist' uses computer to design new materials (2014, January 29) retrieved 17
June 2017 from https://phys.org/news/2014-01-digital-alchemist-materials.html
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