Thermal effects on lattice strain in hcp Fe under pressure

We compute the c/a lattice strain versus temperature for nonmagnetic hcp iron at high pressures using both first-principles linear response quasiharmonic calculations based on the full potential linear-muffin-tin-orbital (LMTO) method and the particle-in-cell (PIC) model for the vibrational partition function using a tight-binding total-energy method. The tight-binding model shows excellent agreement with the all-electron LMTO method. When hcp structure is stable, the calculated geometric mean frequency and Helmholtz free energy of hcp Fe from PIC and linear response lattice dynamics agree very well, as does the axial ratio as a function of temperature and pressure. On-site anharmonicity proves to be small up to the melting temperature, and PIC gives a good estimate of its sign and magnitude. At low pressures, hcp Fe becomes dynamically unstable at large c/a ratios, and the PIC model might fail where the structure approaches lattice instability. The PIC approximation describes well the vibrational behavior away from the instability, and thus is a reasonable approach to compute high temperature properties of materials. Our results show significant differences from earlier PIC studies, which gave much larger axial ratio increases with increasing temperature, or reported large differences between PIC and lattice dynamics results.Comment: 9 figure

First-principles thermoelasticity of bcc iron under pressure

We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the first-principles linear response linear-muffin-tin-orbital method and the generalized-gradient approximation. We include the electronic excitation contributions to the free energy from the band structures, and phonon contributions from quasi-harmonic lattice dynamics. We make detailed comparisons between our calculated elastic moduli and their temperature and pressure dependences with available experimental and theoretical data.Comment: 5 figures, 2 table

Casimir Force for Arbitrary Objects Using the Argument Principle and Boundary Element Methods

Recent progress in the simulation of Casimir forces between various objects has allowed traditional computational electromagnetic solvers to be used to find Casimir forces in arbitrary three-dimensional objects. The underlying theory to these approaches requires knowledge and manipulation of quantum field theory and statistical physics. We present a calculation of the Casimir force using the method of moments via the argument principle. This simplified derivation allows greater freedom in the moment matrix where the argument principle can be used to calculate Casimir forces for arbitrary geometries and materials with the use of various computational electromagnetic techniques.Comment: 6 pages, 2 figure

First-principles thermal equation of state and thermoelasticity of hcp Fe at high pressures

We investigate the equation of state and elastic properties of hcp iron at high pressures and high temperatures using first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. We calculate the Helmholtz free energy as a function of volume, temperature, and volume-conserving strains, including the electronic excitation contributions from band structures and lattice vibrational contributions from quasi-harmonic lattice dynamics. We perform detailed investigations on the behavior of elastic moduli and equation of state properties as functions of temperature and pressure, including the pressure-volume equation of state, bulk modulus, the thermal expansion coefficient, the Gruneisen ratio, and the shock Hugoniot. Detailed comparison has been made with available experimental measurements and theoretical predictions.Comment: 33 pages, 12 figure

Metabolic network analysis reveals microbial community interactions in anammox granules.

Microbial communities mediating anaerobic ammonium oxidation (anammox) represent one of the most energy-efficient environmental biotechnologies for nitrogen removal from wastewater. However, little is known about the functional role heterotrophic bacteria play in anammox granules. Here, we use genome-centric metagenomics to recover 17 draft genomes of anammox and heterotrophic bacteria from a laboratory-scale anammox bioreactor. We combine metabolic network reconstruction with metatranscriptomics to examine the gene expression of anammox and heterotrophic bacteria and to identify their potential interactions. We find that Chlorobi-affiliated bacteria may be highly active protein degraders, catabolizing extracellular peptides while recycling nitrate to nitrite. Other heterotrophs may also contribute to scavenging of detritus and peptides produced by anammox bacteria, and potentially use alternative electron donors, such as H2, acetate and formate. Our findings improve the understanding of metabolic activities and interactions between anammox and heterotrophic bacteria and offer the first transcriptional insights on ecosystem function in anammox granules

Flexible Invariants Through Semantic Collaboration

Modular reasoning about class invariants is challenging in the presence of dependencies among collaborating objects that need to maintain global consistency. This paper presents semantic collaboration: a novel methodology to specify and reason about class invariants of sequential object-oriented programs, which models dependencies between collaborating objects by semantic means. Combined with a simple ownership mechanism and useful default schemes, semantic collaboration achieves the flexibility necessary to reason about complicated inter-object dependencies but requires limited annotation burden when applied to standard specification patterns. The methodology is implemented in AutoProof, our program verifier for the Eiffel programming language (but it is applicable to any language supporting some form of representation invariants). An evaluation on several challenge problems proposed in the literature demonstrates that it can handle a variety of idiomatic collaboration patterns, and is more widely applicable than the existing invariant methodologies.Comment: 22 page