Compressibility and structural stability of ultra-incompressible bimetallic interstitial carbides and nitrides

We have investigated by means of high-pressure x-ray diffraction the structural stability of Pd2Mo3N, Ni2Mo3C0.52N0.48, Co3Mo3C0.62N0.38, and Fe3Mo3C. We have found that they remain stable in their ambient-pressure cubic phase at least up to 48 GPa. All of them have a bulk modulus larger than 330 GPa, being the least compressible material Fe3Mo3C, B0 = 374(3) GPa. In addition, apparently a reduction of compressibility is detected as the carbon content increased. The equation of state for each material is determined. A comparison with other refractory materials indicates that interstitial nitrides and carbides behave as ultra-incompressible materials.Comment: 14 pages, 3 figures, 1 tabl

Inspecting Maude Variants with GLINTS

[EN] This paper introduces GLINTS, a graphical tool for exploring variant narrowing computations in Maude. The most recent version of Maude, version 2.7.1, provides quite sophisticated unification features, including order-sorted equational unification for convergent theories modulo axioms such as associativity, commutativity, and identity. This novel equational unification relies on built-in generation of the set of variants of a term t, i.e., the canonical form of t sigma for a computed substitution sigma. Variant generation relies on a novel narrowing strategy called folding variant narrowing that opens up new applications in formal reasoning, theorem proving, testing, protocol analysis, and model checking, especially when the theory satisfies the finite variant property, i.e., there is a finite number of most general variants for every term in the theory. However, variant narrowing computations can be extremely involved and are simply presented in text format by Maude, often being too heavy to be debugged or even understood. The GLINTS system provides support for (i) determining whether a given theory satisfies the finite variant property, (ii) thoroughly exploring variant narrowing computations, (iii) automatic checking of node embedding and closedness modulo axioms, and (iv) querying and inspecting selected parts of the variant trees.This work has been partially supported by EU (FEDER) and Spanish MINECO grant TIN 2015-69175-C4-1-R and by Generalitat Valenciana PROMETEO-II/2015/013. Angel Cuenca-Ortega is supported by SENESCYT, Ecuador (scholarship program 2013), and Julia Sapina by FPI-UPV grant SP2013-0083. Santiago Escobar is supported by the Air Force Office of Scientific Research under award number FA9550-17-1-0286.Alpuente Frasnedo, M.; Cuenca-Ortega, A.; Escobar Román, S.; Sapiña-Sanchis, J. (2017). Inspecting Maude Variants with GLINTS. Theory and Practice of Logic Programming. 17(5-6):689-707. https://doi.org/10.1017/S147106841700031XS689707175-

Assertion-based Analysis via Slicing with ABETS

[EN] We present ABETS, an assertion-based, dynamic analyzer that helps diagnose errors in Maude programs. ABETS uses slicing to automatically create reduced versions of both a run's execution trace and executed program, reduced versions in which any information that is not relevant to the bug currently being diagnosed is removed. In addition, ABETS employs runtime assertion checking to automate the identification of bugs so that whenever an assertion is violated, the system automatically infers accurate slicing criteria from the failure. We summarize the main services provided by ABETS, which also include a novel assertionbased facility for program repair that generates suitable program fixes when a state invariant is violated. Finally, we provide an experimental evaluation that shows the performance and effectiveness of the system.This work has been partially supported by the EU (FEDER) and Spanish MINECO grant TIN2015-69175-C4-1-R, and by Generalitat Valenciana PROMETEOII/2015/013. J. Sapina was supported by FPI-UPV grant SP2013-0083.Alpuente Frasnedo, M.; Frechina, F.; Sapiña Sanchis, J.; Ballis, D. (2016). Assertion-based Analysis via Slicing with ABETS. Theory and Practice of Logic Programming. 16(5):515-532. https://doi.org/10.1017/S1471068416000375S51553216

The dynamics of a hole in a CuO_4 plaquette: electron energy-loss spectroscopy of Li_2CuO_2

We have measured the energy and momentum dependent loss function of Li_2CuO_2 single crystals by means of electron energy-loss spectroscopy in transmission. Using the same values for the model parameters, the low-energy features of the spectrum as well as published Cu 2p_(3/2) x-ray photoemission data of Li_2CuO_2 are well described by a cluster model that consists of a single CuO_4 plaquette only. This demonstrates that charge excitations in Li_2CuO_2 are strongly localized.Comment: 5 pages, 5 figure

Oxygen Moment Formation and Canting in Li2CuO2

The possibilities of oxygen moment formation and canting in the quasi-1D cuprate Li2CuO2 are investigated using single crystal neutron diffraction at 2 K. The observed magnetic intensities could not be explained without the inclusion of a large ordered oxygen moment of 0.11(1) Bohr magnetons. Least-squares refinement of the magnetic structure of Li2CuO2 in combination with a spin-density Patterson analysis shows that the magnetization densities of the Cu and O atoms are highly aspherical, forming quasi-1D ribbons of localised Cu and O moments. Magnetic structure refinements and low-field magnetization measurements both suggest that the magnetic structure of Li2CuO2 at 2 K may be canted. A possible model for the canted configuration is proposed.Comment: 10 pages, 8 figures (screen resolution

Electronic States and Magnetic Propertis of Edge-sharing Cu-O Chains

The electronic states and magnetic properties for the copper oxides containing edge-sharing Cu-O chains such as Li$_2$CuO$_2$, La$_6$Ca$_8$Cu$_{24}$O$_{41}$ and CuGeO$_3$ are systematically studied. The optical conductivity $\sigma(\omega)$ and the temperature dependence of the magnetic susceptibility $\chi(T)$ for single crystalline samples Li$_2$CuO$_2$ are measured as a reference system and analyzed by using the exact diagonalization method for small Cu-O clusters. It is shown that the spectral distribution of $\sigma(\omega)$ is different between edge-sharing and corner-sharing Cu-O-Cu bonds. The charge transfer gap in edge-sharing chains is larger than that of high-$T_{c}$ cuprates. The exchange interaction between nearest-neighbor copper ions in edge-sharing chains $J_1$ depends sensitively on the Cu-O-Cu bond angles. In addition to $J_1$, the exchange interaction between next-nearest-neighbor copper ions $J_2$ has sufficient contribution to the magnetic properties. We calculate $J_1$ and $J_2$ for all the copper oxides containing edge-sharing Cu-O chains and discuss the magnetic properties.Comment: 10 pages,RevTeX,8 postscript figures. Accepted for publication in Phys. Rev.

High-pressure x-ray diffraction and ab initio study of Ni2Mo3N, Pd2Mo3N, Pt2Mo3N, Co3Mo3N, and Fe3Mo3N: Two families of ultra-incompressible bimetallic interstitial nitrides

We have studied by means of high-pressure x-ray diffraction the structural stability of Ni2Mo3N, Co3Mo3N, and Fe3Mo3N. We also report ab initio computing modeling of the high-pressure properties of these compounds, Pd2Mo3N, and Pt2Mo3N. We have found that the nitrides remain stable in the ambient-pressure cubic structure at least up to 50 GPa and determined their equation of state. All of them have a bulk modulus larger than 300 GPa. Single-crystal elastic constants have been calculated in order to quantify the stiffness of the investigated nitrides. We found that they should have a Vickers hardness similar to that of cubic spinel nitrides like gamma-Si3N4Comment: 25 pages, 6 figures, 3 table

A field induced ferromagnetic-like transition below 2.8 K in Li2CuO2: An experimental and theoretical study

The low temperature magnetic properties of the Li2CuO2 compound have been investigated by means of superconducting quantum interference device magnetometry. We find in addition to an antiferromagnetic phase below 9.5 K a ferromagnetic-like steep rise of the magnetization around 2.8 K. The observed low temperature behavior is discussed by considering second and fourth order magnetocrystalline effective anisotropy coefficients, in addition to the exchange couplings reported in the literature.Work at the Institut de Ciencia dels Materials was supported by the Spanish Comisión Interministerial de Ciencia y Technología Grant No. CICYT MAT 96-1037