Rigid unit modes in tetrahedral crystals

The 'rigid unit mode' (RUM) model requires unit blocks, in our case tetrahedra of SiO_4 groups, to be rigid within first order of the displacements of the O-ions. The wave-vectors of the lattice vibrations, which obey this rigidity, are determined analytically. Lattices with inversion symmetry yield generically surfaces of RUMs in reciprocal space, whereas lattices without this symmetry yield generically lines of RUMs. Only in exceptional cases as in beta-quartz a surface of RUMs appears, if inversion symmetry is lacking. The occurence of planes and bending surfaces, straight and bent lines is discussed. Explicit calculations are performed for five modifications of SiO_2 crystals.Comment: 18 pages, 6 figures, improved notatio

Amorphization induced by pressure: results for zeolites and general implications

We report an {\sl ab initio} study of pressure-induced amorphization (PIA) in zeolites, which are model systems for this phenomenon. We confirm the occurrence of low-density amorphous phases like the one reported by Greaves {\sl et al.} [Science {\bf 308}, 1299 (2005)], which preserves the crystalline topology and might constitute a new type of glass. The role of the zeolite composition regarding PIA is explained. Our results support the correctness of existing models for the basic PIA mechanim, but suggest that energetic, rather than kinetic, factors determine the irreversibility of the transition.Comment: 4 pages with 3 figures embedded. More information at http://www.icmab.es/dmmis/leem/jorg

Isostaticity, auxetic response, surface modes, and conformal invariance in twisted kagome lattices

Model lattices consisting of balls connected by central-force springs provide much of our understanding of mechanical response and phonon structure of real materials. Their stability depends critically on their coordination number $z$. $d$-dimensional lattices with $z=2d$ are at the threshold of mechanical stability and are isostatic. Lattices with $z<2d$ exhibit zero-frequency "floppy" modes that provide avenues for lattice collapse. The physics of systems as diverse as architectural structures, network glasses, randomly packed spheres, and biopolymer networks is strongly influenced by a nearby isostatic lattice. We explore elasticity and phonons of a special class of two-dimensional isostatic lattices constructed by distorting the kagome lattice. We show that the phonon structure of these lattices, characterized by vanishing bulk moduli and thus negative Poisson ratios and auxetic elasticity, depends sensitively on boundary conditions and on the nature of the kagome distortions. We construct lattices that under free boundary conditions exhibit surface floppy modes only or a combination of both surface and bulk floppy modes; and we show that bulk floppy modes present under free boundary conditions are also present under periodic boundary conditions but that surface modes are not. In the the long-wavelength limit, the elastic theory of all these lattices is a conformally invariant field theory with holographic properties, and the surface waves are Rayleigh waves. We discuss our results in relation to recent work on jammed systems. Our results highlight the importance of network architecture in determining floppy-mode structure.Comment: 12 pages, 7 figure

Low temperature structural phase transition and incommensurate lattice modulation in the spin gap compound BaCuSi2O6

Results of high resolution x-ray diffraction experiments are presented for single crystals of the spin gap compound BaCuSi$_2$O$_6$ in the temperature range from 16 to 300 K. The data show clear evidence of a transition from the room temperature tetragonal phase into an incommensurately modulated orthorhombic structure below $\sim$100 K. This lattice modulation is characterized by a resolution limited wave vector {\bf q}$_{IC}$=(0,$\sim$0.13,0) and its 2$^{nd}$ and 3$^{rd}$ harmonics. The phase transition is first order and exhibits considerable hysteresis. This observation implies that the spin Hamiltonian representing the system is more complex than originally thought.Comment: 4 pages, 4 figure

Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)(2)

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Background risk information to assist in risk management decision making

The evaluation of the need for remedial activities at hazardous waste sites requires quantification of risks of adverse health effects to humans and the ecosystem resulting from the presence of chemical and radioactive substances at these sites. The health risks from exposure to these substances are in addition to risks encountered because of the virtually unavoidable exposure to naturally occurring chemicals and radioactive materials that are present in air, water, soil, building materials, and food products. To provide a frame of reference for interpreting risks quantified for hazardous waste sites, it is useful to identify the relative magnitude of risks of both a voluntary and involuntary nature that are ubiquitous throughout east Tennessee. In addition to discussing risks from the ubiquitous presence of background carcinogens in the east Tennessee environment, this report also presents risks resulting from common, everyday activities. Such information should, not be used to discount or trivialize risks from hazardous waste contamination, but rather, to create a sensitivity to general risk issues, thus providing a context for better interpretation of risk information

Roughening of close-packed singular surfaces

An upper bound to the roughening temperature of a close-packed singular surface, fcc Al (111), is obtained via free energy calculations based on thermodynamic integration using the embedded-atom interaction model. Roughening of Al (111) is predicted to occur at around 890 K, well below bulk melting (933 K), and it should therefore be observable, save for possible kinetic hindering.Comment: RevTeX 4 pages, embedded figure

Open Data as Open Educational Resources: Case studies of emerging practice

This collection presents the stories of our contributors’ experiences and insights, in order to demonstrate the enormous potential for openly-licensed and accessible datasets (Open Data) to be used as Open Educational Resources (OER). Open Data is an umbrella term describing openly-licensed, interoperable, and reusable datasets which have been created and made available to the public by national or local governments, academic researchers, or other organisations. These datasets can be accessed, used and shared without restrictions other than attribution of the intellectual property of their creators1.While there are various definitions of OER, these are generally understood as openly-licensed digital resources that can be used in teaching and learning. On the basis of these definitions, it is reasonable to assert that while Open Data is not always OER, it certainly becomes OER when used within pedagogical contexts. Yet while the question may appear already settled at the level of definition, the potential and actual pedagogical uses of Open Data appear to have been under-discussed. As open education researchers who take a wider interest in the various open ‘movements’, we have observed that linkages between them are not always strong, in spite of shared and interconnecting values. So, Open Data tends to be discussed primarily in relation to its production, storage, licensing and accessibility, but less often in relation to its practical subsequent uses. And, in spite of widespread understanding that use of the term ‘OER’ is actually context-dependent, and, therefore, could be almost all-encompassing, the focus of OER practice and research has tended to be on educator-produced learning materials. The search for relevant research literature in the early stages of this project turned up sources which discuss the benefits of opening data, and others advocating improving student engagement with data3, but on the topic of Open Data as an educational resource specifically, there appeared to be something of a gap

First-principles study of the ferroelastic phase transition in CaCl_2

First-principles density-functional calculations within the local-density approximation and the pseudopotential approach are used to study and characterize the ferroelastic phase transition in calcium chloride (CaCl_2). In accord with experiment, the energy map of CaCl_2 has the typical features of a pseudoproper ferroelastic with an optical instability as ultimate origin of the phase transition. This unstable optic mode is close to a pure rigid unit mode of the framework of chlorine atoms and has a negative Gruneisen parameter. The ab-initio ground state agrees fairly well with the experimental low temperature structure extrapolated at 0K. The calculated energy map around the ground state is interpreted as an extrapolated Landau free-energy and is successfully used to explain some of the observed thermal properties. Higher-order anharmonic couplings between the strain and the unstable optic mode, proposed in previous literature as important terms to explain the soft-phonon temperature behavior, are shown to be irrelevant for this purpose. The LAPW method is shown to reproduce the plane-wave results in CaCl_2 within the precision of the calculations, and is used to analyze the relative stability of different phases in CaCl_2 and the chemically similar compound SrCl_2.Comment: 9 pages, 6 figures, uses RevTeX