Opportunities and challenges for first-principles materials design and applications to Li battery materials
- PDF / 1,074,969 Bytes
- 10 Pages / 585 x 783 pts Page_size
- 87 Downloads / 222 Views
on The design of novel materials is critical for many potential new and clean energy technologies. Whether it is hydrogen or solar, thermoelectrics, or energy storage, the effectiveness of these technologies is severely limited by the available materials. Thermoelectricity is a good example: the material essentially is the device, converting heat to electricity through temperature-driven changes in its electron chemical potential. Similarly, materials for permanent magnets play an increasingly important role in the drivetrain of electric vehicles. But even older materials (e.g., cement, steel, and aluminum) are major contributors to CO2 emissions in their production. The importance of materials for developing a clean energy economy is both good and bad news for a materials scientist.
Some time ago, Eagar1 at MIT showed that the average time required for new materials to be commercialized is 18 years, which is very bad news for material-based technological improvements. This is worse than the development of medical drugs. The lithium-ion battery is not very different. In 1976, Whittingham, working for Exxon Mobil (Exxon at the time), published the first paper demonstrating a functioning rechargeable lithium battery.2 Sony started commercializing Li-ion batteries 15 years later, in 1991, and this technology is now about to be used in automobiles, some 20 years after Sony’s market introduction. There are other technologies with a similar delay; for example, high-temperature superconductors, which were discovered in 1986, are only now seeing nascent commercialization. The question is: how much time do we have to develop materials for clean energy
Gerbrand Ceder, Massachusetts Institute of Technology, [email protected].
MRS BULLETIN • VOLUME 35 • SEPTEMBER 2010 • www.mrs.org/bulletin
693
OPPORTUNITIES AND CHALLENGES FOR FIRST-PRINCIPLES MATERIALS DESIGN AND APPLICATIONS TO LI BATTERY MATERIALS
technologies? Depending on which model of climate change due to CO2 emissions we consider, we have between minus 10 years and plus 40 years to solve the problem. Hence, if it takes 20 or 25 years just to commercialize and scale-up new materials technology, we need to act immediately and with approaches that are far more efficient and faster compared to the ones that we have used to develop materials in the past. It is unlikely that we will be successful with materials development as usual.
The Schrödinger equation in materials science Can we design materials through computing? Computing would be an ideal research tool, since it can be easily scaled, is relatively inexpensive and versatile, and, in principle, the equations that describe atoms and electrons in matter are known. Solving the Schrödinger equation to predict the properties of materials is the idea behind ab initio computing. In most approaches to solve the Schrödinger equation, the many-body electron-electron interaction is replaced with an effective potential operating on one electron at a time, reducing the problem to a one-body problem. Starting with the key work of
Data Loading...
