Amorphous and amorphous porous palladium are key materials for catalysis, hydrogen storage, functional applications, but their complex structures present computational challenges. This study employs a deep neural network trained on 33,310 atomic configurations from ab initio molecular dynamics simulations to model interatomic potential. The AI-driven approach accurately predicts structural thermal properties while significantly reducing costs. Validation against density theory confirms its...

Groundwater background values, (GBV), of risky elements can be integrated as a component in groundwater management policies. Variations GBV rural areas with agricultural activity and urban industrial development related to contamination processes. Methods calculate were applied Salamanca Juventino Rosas, an city farming community located Central Mexico. A statistical treatment for rejection deviant values was used outliers (Dixon’s Q test). calculated using the Grubb test. arsenic vanadium...

Abstract Boron Nitride (BN) is an interesting polymorphic insulator that commonly found in four different crystalline structures, each one with electrical and mechanical properties which makes it attractive material for technological industrial applications. Seeking to improve its features, several experimental simulational works have studied the amorphous phase (a-BN) focusing on electronic structural properties, pressure-induced transformations, a hydrogenated form of a-BN. By means ab...

La presencia de terrenos agrícolas en territorios urbanos regiones semiáridas sin cuerpos superficiales agua implica un intenso uso subterránea. En Ia Cd. Irapuato, Mexico, existe una gran concentración pozos y urbanos. El régimen extracción esta induciendo subsidencia. Se contra ron 18 sistemas fallas por subsidencia con extensión total 27 km. Mas 200 casas habitación presentan daf\os. Concentraciones tolueno el subterránea demuestran que las facilitan migración contaminantes. realizo...

The first successful theory of superconductivity was the one proposed by Bardeen, Cooper and Schrieffer in 1957. This breakthrough fostered a remarkable growth field that propitiated progress questionings, generating alternative theories to explain specific phenomena. For example, it has been argued Bismuth, being semimetal with low number carriers, does not comply basic hypotheses underlying BCS therefore different approach should be considered. Nevertheless, 2016 based on we put forth...

Magnetism in palladium has been the subject of much work and speculation. Bulk crystalline is paramagnetic with a high magnetic susceptibility. Palladium under pressure nanoclusters have generated interest to scrutinize its properties. Here we report another possibility: may become an itinerant ferromagnet amorphous bulk phase at atmospheric pressure. Atomic d$^{10}$ element, whereas Pd d$^{10-x}$(sp)$^{x}$ material; this, together possible presence 'unsaturated bonds' materials, explain...

Abstract All solid phases of bismuth under pressure, but one, have been experimentally found to superconduct. From Bi-I Bi-V, avoiding Bi-IV, they become superconductors and perhaps Bi-IV may also superconductive. To investigate the influence electronic properties N(E ) vibrational F(ω) on their superconductivity we ab initio calculated them for corresponding experimental crystalline structures, using a BCS approach able determine critical temperatures T c obtaining results close experiment:...

In 1965 Duwez et al. reported having generated an amorphous, stable phase of palladium-silicon in the region 15 to 23 atomic percent, at.%, silicon. These pioneering efforts have led development solid materials that are now known as Bulk Metallic Glasses, BMG. 2019 Rodríguez discovered, computationally, bulk amorphous Pd becomes magnetic, and so does porous/amorphous Pd. Puzzled by these results, study several binary systems Pd-rich zone was undertaken; particular, glassy metallic alloy...

Abstract Two twisted bismuth bilayers, TBB, each with 120 atoms, are studied using their electron density of states and vibrational first‐principles calculations. Metallic character at the Fermi level is found for non‐rotated sample as well rotated 0.5°, 1.0°, 1.5°, 2.0°, 2.5°, 3.0°, 4.0°, 5.0°, 6.0°, 7.0°, 8.0°, 10° respect to other. Assuming that superconductivity BCS‐type invariance Cooper pairing potential, a maximum superconducting temperature T C ≈1.8 K predicted magic angle 0.5°...

Disordered alloys of silver and gold have been in the interest condensed matter community for decades since they are prototype ideal solid solution due to chemical similarity their constituents potential industrial applications. Although considered well-known materials, surprises appeared that not well understood despite several studies performed. One example experimental results electronic specific heat at low temperatures disordered Ag-Au alloys. In 1966, Green Valladares [Phys. Rev. 142,...

Abstract Since the pioneering efforts of Duwez and co‐workers in 1965, when a solid amorphous phase palladium‐silicon (a‐PdSi) was obtained vicinity eutectic concentration, much work has been done. However, some points related to atomic structures remain be systematized. In this work, 8 Pd 100‐c Si c alloys ( = 2.5, 5, 10, 13.34, 15, 17.5, 20, 22 at%) are generated by molecular dynamics ab initio simulations; short‐range structure is analyzed using several correlation functions, like Pair...

Materials may behave in non-expected ways when subject to unexpected conditions. For example, Bi was turned into an amorphous phase (a-Bi) unexpectedly it became a superconductor at temperatures below 10 K. Using the superconductivity of we provided explanation as why crystalline bismuth (c-Bi) had not been found superconduct, and even predicted upper limit for its superconducting transition temperature Tc. This experimentally corroborated within following year. We now decided investigate...

For almost a century, since Bernal\'s attempts at molecular theory of liquid structure(Bernal [1]), correlation functions have been the bridge to compare theoretical calculations with experimental measurements in study disordered materials. Pair Distribution Functions (g(r)), Radial (J(r)), Plane Angle Distributions (g({\theta})) and Coordination Numbers (nc) widely used characterize amorphous materials (Waseda [2]; Elliott [3]; Valladares et al. [4]) and, particular Bulk Metallic Glasses...

The first successful theory of superconductivity was the one proposed by Bardeen, Cooper and Schrieffer in 1957. This breakthrough fostered a remarkable growth field that propitiated progress questionings, generating alternative theories to explain specific phenomena. For example, it has been argued Bismuth, being semimetal with low number carriers, does not comply basic hypotheses underlying BCS therefore different approach should be considered. Nevertheless, 2016 based on we put forth...

First-principles calculations for two twisted bismuth bilayers, each with 120 atoms, were studied by means of the electronic density states and vibrational states. Metallic character at Fermi level was found non-rotated sample as well rotated 0.5{\deg}, 1.0{\deg}, 1.5{\deg}, 2.0{\deg}, 2.5{\deg}, 3.0{\deg}, 4.0{\deg}, 5.0{\deg}, 6.0{\deg}, 7.0{\deg}, 8.0{\deg} 10{\deg} respect to static bilayer. Assuming that superconductivity is BCS-type invariance Cooper pairing potential, we predict a...

Resena sobre Pilar Gonzalbo Aizpuru, Vivir en Nueva Espana. Orden y desorden la vida cotidiana, Mexico, El Colegio de Mexico, Centro Estudios Historicos, 2009.