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Computer Modeling of New Materials
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18459 |
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Section : |
NATURAL SCIENCE
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| Issue
Date : |
9 / 1990 |
2,805 Words |
| Author
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Lynn Yarris
Lynn Yarris, a writer for the LBL Research Review, has been a
science writer for two decades. |
Diamonds are not forever, nor are they necessarily the hardest material. Theoretical models have predicted the possibility of materials harder than diamonds. Furthermore, the highest-temperature superconductors may not be exotic metal oxide ceramics but something much simpler - elemental hydrogen. These and other surprising predictions have been produced by computer models of materials now in operation at Lawrence Berkeley Laboratory at the University of California, Berkeley (UCB). In recent years the ability of model new materials on computer has opened whole new vistas of materials development, providing a theoretical basis for what has traditionally been an empirical science.
The characteristics of a given era are often fundamentally affected by the most advanced type of material available. Thus we have such eras as the Stone Age, the Bronze Age, the Iron Age, and the Steel Age. Based on advancing materials technology, the ages of history have changed. Yet even in this advanced scientific era, materials development has until recently remained primarily an empirical process.
Today, the end of the Steel Age and the end of empirical materials science appear to be at hand. We are now on the threshold of an age expected to be dominated by exotic new materials, created in our scientific laboratories and featuring made-to-order chemical and physical properties. These “advanced materials” will include a new generation of materials from which may come new semiconductors to supplement silicon, superconductors that finally begin to realize some of their enormous promise, and super-hard materials that could carve diamonds into intricate shapes for use in electronic devices.
Crystalline structure
All metals and most other solid materials have a “crystalline” structure. This means their constituent atoms are arranged in a repeating, three-dimensional geometric pattern, called a lattice, and held in position by chemical bonds forged by either transferring or sharing electrons. All of the factors - constituent atoms, crystalline structure, and chemical bonds - affect the properties of a given substance.
Creating a new crystalline solid material in the laboratory has traditionally been pretty much of an empirical science because the crystal structure of a proposed material - and the properties that follow - often can't be known until the material is actually made. Consequently, experimentalists have used materials of known composition,
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