40 research outputs found
The Structure of Barium in the hcp Phase Under High Pressure
Recent experimental results on two hcp phases of barium under high pressure
show interesting variation of the lattice parameters. They are here interpreted
in terms of electronic structure calculation by using the LMTO method and
generalized pseudopotential theory (GPT) with a NFE-TBB approach. In phase II
the dramatic drop in c/a is an instability analogous to that in the group II
metals but with the transfer of s to d electrons playing a crucial role in Ba.
Meanwhile in phase V, the instability decrease a lot due to the core repulsion
at very high pressure. PACS numbers: 62.50+p, 61.66Bi, 71.15.Ap, 71.15Hx,
71.15LaComment: 29 pages, 8 figure
Structure and Stability of an Amorphous Metal
Using molecular dynamics simulations, with a realistic many-body
embedded-atom potential, and a novel method to characterize local order, we
study the structure of pure nickel during the rapid quench of the liquid and in
the resulting glass. In contrast with previous simulations with pair
potentials, we find more crystalline order and fewer icosahedra for slower
quenching rates, resulting in a glass less stable against crystallization. It
is shown that there is not a specific amorphous structure, only the arrest of
the transition from liquid to crystal, resulting in small crystalline clusters
immersed in an amorphous matrix with the same structure of the liquid.Comment: 4 pages, 4 ps figs., to appear in Phys. Rev. Let
Structure and Dynamics of Liquid Iron under Earth's Core Conditions
First-principles molecular dynamics simulations based on density-functional
theory and the projector augmented wave (PAW) technique have been used to study
the structural and dynamical properties of liquid iron under Earth's core
conditions. As evidence for the accuracy of the techniques, we present PAW
results for a range of solid-state properties of low- and high-pressure iron,
and compare them with experimental values and the results of other
first-principles calculations. In the liquid-state simulations, we address
particular effort to the study of finite-size effects, Brillouin-zone sampling
and other sources of technical error. Results for the radial distribution
function, the diffusion coefficient and the shear viscosity are presented for a
wide range of thermodynamic states relevant to the Earth's core. Throughout
this range, liquid iron is a close-packed simple liquid with a diffusion
coefficient and viscosity similar to those of typical simple liquids under
ambient conditions.Comment: 13 pages, 8 figure
Structural study of an amorphous NiZr2 alloy by anomalous wide angle X-ray scattering and Reverse Monte Carlo simulations
The local atomic structure of an amorphous NiZr2 alloy was investigated using
the anomalous wide-angle x-ray scattering (AWAXS), differential anomalous
scattering (DAS) and reverse Monte Carlo (RMC) simulations techniques. The
AWAXS measurements were performed at eight different incident photon energies,
including some close to the Ni and Zr K edges. From the measurements eight
total structure factor S(K,E) were derived. Using the AWAXS data four
differential structure factors DSFi(K,Em,En) were derived, two about the Ni and
Zr edges. The partial structure factors SNi-Ni(K), SNi-Zr(K) and SZr-Zr(K) were
estimated by using two different methods. First, the S(K,E) and DSFi(K,Em,En)
factors were combined and used in a matrix inversion process. Second, three
S(K,E) factors were used as input data in the RMC technique. The coordination
numbers and interatomic distances for the first neighbors extracted from the
partial structure factors obtained by these two methods show a good agreement.
By using the three-dimensional structure derived from the RMC simulations, the
bond-angle distributions were calculated and they suggest the presence of
distorted triangular-faced polyhedral units in the amorphous NiZr2 structure.
We have used the Warren chemical short-range order parameter to evaluate the
chemical short-range order for the amorphous NiZr2 alloy and for the NiZr2
compound. The calculated values show that the chemical short-range order found
in these two materials is similar to that found in a solid solution.Comment: Submitted to Phys. Rev. B, 8 figure
Geophysical and atmospheric evolution of habitable planets
The evolution of Earth-like habitable planets is a complex process that depends on the geodynamical and geophysical environments. In particular, it is necessary that plate tectonics remain active over billions of years. These geophysically active environments are strongly coupled to a planet's host star parameters, such as mass, luminosity and activity, orbit location of the habitable zone, and the planet's initial water inventory. Depending on the host star's radiation and particle flux evolution, the composition in the thermosphere, and the availability of an active magnetic dynamo, the atmospheres of Earth-like planets within their habitable zones are differently affected due to thermal and nonthermal escape processes. For some planets, strong atmospheric escape could even effect the stability of the atmosphere
SHORT-RANGE ORDER OF LIQUID AND AMORPHOUS TRANSITION-METAL ALLOYS
We present molecular dynamics simulations of liquid and amorphous transition-metal alloys based on quantum-mechanically derived interatomic forces. Using the interatomic potentials calculated within the hybridized nearly-free-electron tight-binding-bond (NFE-TBB) theory we construct models for NixTM1-x (TM = Y, Zr, Nb, Ti, and V) glasses. We show that a clear trend from trigonal-prismatic to polytetrahedral local order and from strong to moderate chemical order exists in the series Ni-Y, Zr, Nb and with increasing Ni-content within a given system. These realistic structure models can be used also as a basis for selfconsistent supercell calculations of the electronic structure. Preliminary results are presented
Education for the resilient city – teaching and learning urban design and planning in Covid-19 times
The spatial distribution and frequency of street, plot and building types across five European cities
Typologies have always played an important role in urban planning and design practice and formal studies have been central to the field of urban morphology. These studies have predominantly been of a historical-qualitative nature and do not support quantitative comparisons between urban areas and between different cities, nor offer the precise and comprehensive descriptions needed by those engaged in urban planning and design practice. To describe contemporary urban forms, which are more diffuse and often elude previous historic typologies, systematic quantitative methods can be useful but, until recently, these have played a limited role in typo-morphological studies. This paper contributes to recent developments in this field by integrating multi-variable geometric descriptions with inter-scalar relational descriptions of urban form. It presents typologies for three key elements of urban form (streets, plots and buildings) in five European cities, produced using statistical clustering methods. In a first instance, the resulting typologies contribute to a better understanding of the characteristics of streets, plots and buildings. In particular, the results offer insight into patterns between the types (i.e. which types are found in combination and which not) and provide a new large scale comparative analysis across five European cities. To conclude, a link between quantitative analysis and theory is established, by testing two well-known theoretical propositions in urban morphology: the concept of the burgage cycle and the theory of natural movement