The two states each have unique properties that could be used to develop new silicon-based materials. Furthermore, the methods developed can be applied to gain a better understanding of other materials.
The findings will be presented Friday, March 20 at the American Physical Society's March Meeting in Pittsburgh. The results also were published as an Editor's Selection in the Feb. 20 issue of Physical Review Letters.
Under normal conditions, phase transitions occur when the structure of a substance changes in response to a change in temperature and/or pressure. The most commonly thought of phase transitions are between solids, liquids and gases. However, it was recently discovered that some substances experience phase transitions within the same state, resulting in two different forms with their own individual characteristics. For example, it's thought that water has a liquid-liquid transition.
"Water and silicon share many unusual characteristics. For example, in most materials, their solid states are denser than their liquid states, but in water and silicon the opposite is true. That's why ice floats on water and solid silicon floats on liquid silicon," said Michael Widom, professor of physics at Carnegie Mellon. "The unusual volume expansion of frozen water and silicon that causes them to float is probably connected to the existence of a liquid-liquid transition."
Like water, it has been hypothesized that supercooled silicon — liquid silicon that has its temperature lowered to below the freezing point without crystallizing and becoming a solid — experienced a liquid-liquid phase shift. Computer simulations initially predicted the existence of two liquid phases, but further simulations and experiments failed to produce the necessary evidence to prove their presence.
To resolve the disparity between the prior experiments, Carnegie Mellon's Widom and Carnegie Institute of Washington post-doc Panchapakesan Ganesh, who began this work as a graduate student in Widom's lab, used rigorous first-principles calculations based on quantum mechanics to, for the first time, prove the existence of a liquid-liquid transition in silicon. First-principle calculations start with established laws of physics, and make no assumptions or approximations, leaving little room for question. Such calculations provide the most accurate predictions for the structural properties at high pressures and temperature, since conducting actual experiments in these conditions is near impossible.
Since the calculations are based on quantum mechanics, they were extremely complex and time-consuming. It took one month of computing time to complete the calculations needed to determine the molecular dynamics of silicon at one single experimental temperature and volume. The researchers applied novel methods of parallel tempering and histogram data analysis to look at nine temperatures and 12 volumes. The calculations required nine CPU years to be completed, but the experiment took only one actual calendar year because the calculations ran in parallel on many computers.
The computations revealed that a liquid-to-liquid phase shift, evidenced by the presence of a van der Waals loop, occurred when silicon was supercooled to 1200 degrees Kelvin; silicon normally freezes at 1700 degrees Kelvin. A van der Waals loop occurs when pressure grows as volume increases, marking a thermodynamically unstable situation. The unstable condition is resolved by transforming into two coexisting states of differing densities — in this case two distinct forms of liquid silicon, each having its own unique and dissimilar properties. One was high density and highly coordinated with metallic properties, much like normal liquid silicon, and the other was low density, low-coordinated and semi-metallic, with a structure closer to that of solid silicon.
"This study shows that accurate calculations based on quantum mechanics can now answer long-standing questions about familiar and unfamiliar materials," Widom said.
The simulation methods used by the researchers are a breakthrough on their own. The computational methods can be applied to achieve a better understanding of a wide range of elements and molecules and how they behave at extremely high temperatures. Revealing the structure and properties of different elements and compounds at previously untestable conditions could lead to the development of new materials with commercial applications. Widom, for example, is now using the tools to study metallic glass, a solid metal with the structure of a liquid that contain desirable properties not found in commonly used alloys.
Jocelyn Duffy | EurekAlert!
First Juno science results supported by University of Leicester's Jupiter 'forecast'
26.05.2017 | University of Leicester
Measured for the first time: Direction of light waves changed by quantum effect
24.05.2017 | Vienna University of Technology
Staphylococcus aureus is a feared pathogen (MRSA, multi-resistant S. aureus) due to frequent resistances against many antibiotics, especially in hospital infections. Researchers at the Paul-Ehrlich-Institut have identified immunological processes that prevent a successful immune response directed against the pathogenic agent. The delivery of bacterial proteins with RNA adjuvant or messenger RNA (mRNA) into immune cells allows the re-direction of the immune response towards an active defense against S. aureus. This could be of significant importance for the development of an effective vaccine. PLOS Pathogens has published these research results online on 25 May 2017.
Staphylococcus aureus (S. aureus) is a bacterium that colonizes by far more than half of the skin and the mucosa of adults, usually without causing infections....
Physicists from the University of Würzburg are capable of generating identical looking single light particles at the push of a button. Two new studies now demonstrate the potential this method holds.
The quantum computer has fuelled the imagination of scientists for decades: It is based on fundamentally different phenomena than a conventional computer....
An international team of physicists has monitored the scattering behaviour of electrons in a non-conducting material in real-time. Their insights could be beneficial for radiotherapy.
We can refer to electrons in non-conducting materials as ‘sluggish’. Typically, they remain fixed in a location, deep inside an atomic composite. It is hence...
Two-dimensional magnetic structures are regarded as a promising material for new types of data storage, since the magnetic properties of individual molecular building blocks can be investigated and modified. For the first time, researchers have now produced a wafer-thin ferrimagnet, in which molecules with different magnetic centers arrange themselves on a gold surface to form a checkerboard pattern. Scientists at the Swiss Nanoscience Institute at the University of Basel and the Paul Scherrer Institute published their findings in the journal Nature Communications.
Ferrimagnets are composed of two centers which are magnetized at different strengths and point in opposing directions. Two-dimensional, quasi-flat ferrimagnets...
An Australian-Chinese research team has created the world's thinnest hologram, paving the way towards the integration of 3D holography into everyday...
24.05.2017 | Event News
23.05.2017 | Event News
22.05.2017 | Event News
26.05.2017 | Life Sciences
26.05.2017 | Life Sciences
26.05.2017 | Physics and Astronomy