Formation energy of vacancies in FeCr alloys: Dependence on Cr concentration

A modified version of the concentration-dependent model (CDM) potential (A. Caro et al., Phys. Rev. Lett. 95 (2005) 075702) [1] has been developed to study defects in Fe–Cr for different Crconcentrations. A comparison between this new potential and DFT results for a variety of point defect configurations is performed in order to test its reliability for radiation damage studies. The effect of Crconcentration on the vacancyformationenergy in Fe–Cr alloys is analyzed in detail. This study shows a linear dependence of the vacancyformationenergy on Crconcentration for values above 6% of Cr. However, the formationenergy deviates from the linear interpolation in the region below 6% Crconcentration. In order to understand this behavior, the influence of the relative positions between Cr atoms and vacant sites on the vacancyformationenergy has been studied.

Object Kinetic Monte Carlo calculations of irradiated Fe-Cr dilute alloys: The effect of the interaction radius between substitutional Cr and self-interstitial Fe

ObjectKineticMonteCarlo models allow for the study of the evolution of the damage created by irradiation to time scales that are comparable to those achieved experimentally. Therefore, the essential ObjectKineticMonteCarlo parameters can be validated through comparison with experiments. However, this validation is not trivial since a large number of parameters is necessary, including migration energies of point defects and their clusters, binding energies of point defects in clusters, as well as the interactionradii. This is particularly cumbersome when describing an alloy, such as the Fe–Cr system, which is of interest for fusion energy applications. In this work we describe an ObjectKineticMonteCarlo model for Fe–Cr alloys in the dilute limit. The parameters used in the model come either from density functional theory calculations or from empirical interatomic potentials. This model is used to reproduce isochronal resistivity recovery experiments of electron irradiateddiluteFe–Cr alloys performed by Abe and Kuramoto. The comparison between the calculated results and the experiments reveal that an important parameter is the capture radius between substitutionalCr and self-interstitialFe atoms. A parametric study is presented on the effect of the capture radius on the simulated recovery curves.

Interstitial defects stability in FeCr alloys vs Cr concentration

Finding adequate materials to withstand the demanding conditions in the future fusion and fission reactors is a real challenge in the development of these technologies. Structural materials need to sustain high irradiation doses and temperatures that will change the microstructure over time. A better understanding of the changes produced by the irradiation will allow for a better choice of materials, ensuring a safer and reliable future power plants. High-Cr ferritic/martensitic steels head the list of structural materials due to their high resistance to swelling and corrosion. However, it is well known that these alloys present a problem of embrittlement, which could be caused by the presence of defects created by irradiation as these defects act as obstacles for dislocation motion. Therefore, the mechanical response of these materials will depend on the type of defects created during irradiation. In this work, we address a study of the effect Cr concentration has on single interstitial defect formation energies in FeCr alloys.

Electronic and photon absorber properties of Cr-Doped Cu2ZnSnS4

The Cu2ZnSnS4 (CZTS) semiconductor is a potential photovoltaic material due to its optoelectronic properties. These optoelectronic properties can be potentially improved by the insertion of intermediate states into the energy bandgap. We explore this possibility using Cr as an impurity. We carried out first-principles calculations within the density functional theory analyzing three substitutions: Cu, Sn, or Zn by Cr. In all cases, the Cr introduces a deeper band into the host energy bandgap. Depending on the substitution, this band is full, empty, or partially full. The absorption coefficients in the independent-particle approximation have also been obtained. Comparison between the pure and doped host's absorption coefficients shows that this deeper band opens more photon absorption channels and could therefo:e increase the solar-light absorption with respect to the host.

Electronic, structural, and optical properties of the host and Cr-doped cadmium thioindate

The cadmium thioindate spinel CdIn2S4 semiconductor has potential applications for optoelectronic devices. We present a theoretical study of the structural and optoelectronic properties of the host and of the Cr-doped ternary spinel. For the host spinel, we analyze the direct or indirect character of the energy bandgap, the change of the energy bandgap with the anion displacement parameter and with the site cation distribution, and the optical properties. The main effect of the Cr doping is the creation of an intermediate band within the energy bandgap. The character and the occupation of this band are analyzed for two substitutions: Cr by In and Cr by Cd. This band permits more channels for the photon absorption. The optical properties are obtained and analyzed. The absorption coefficients are decomposed into contributions from the different absorption channels and from the inter-and intra-atomic components.

Aporte martensíticos en la soldadura de aceros 9%Cr

Los aceros 9% en cromo son utilizados en plantas de producción de energía eléctrica debido a su elevada resistencia a la corrosión, buenas propiedades mecánicas y resistencia a la termofluencia. Estos aceros presentan una estructura completamente martensítica. Sin embargo, la realización de uniones soldadas los hace susceptibles a la aparición en la zona fundida de ferrita delta, que reduce sus propiedades de termofluencia y tenacidad. Este trabajo analiza la microestructura del metal de aporte producido durante la soldadura manual con electrodo consumible (SMAW) utilizando aportes con diferentes composiciones en cromo y otros elementos de aleación como molibdeno, wolframio, cobre y cobalto. El objetivo ha sido el análisis de consumibles con diferente composición química con los cuales se obtengan zonas fundidas con estructuras martensíticas libres de ferrita delta en la soldadura de aceros 9%Cr.

Stability of vacancy clusters in FeCr alloys: A study of the Cr concentration dependence

Fe–Cr based alloys are the leading structural material candidates in the design of next generation reactors due to their high resistance to swelling and corrosion. Despite these good properties there are others, such as embrittlement, which require a higher level of understanding in order to improve aspects such as safety or lifetime of the reactors. The addition of Cr improves the behavior of the steels under irradiation, but not in a monotonic way. Therefore, understanding the changes in the Fe–Cr based alloys microstructure induced by irradiation and the role played by the alloying element (Cr) is needed in order to predict the response of these materials under the extreme conditions they are going to support. In this work we perform a study of the effect of Cr concentration in a bcc Fe–Cr matrix on formation and binding energies of vacancy clusters up to 5 units. The dependence of the calculated formation and binding energy is investigated with two empirical interatomic potentials specially developed to study radiation damage in Fe–Cr alloys. Results are very similar for both potentials showing an increase of the defect stability with the cluster size and no real dependence on Cr concentration for the binding energy.

Análisis de la aplicación de Soldadura de acero de calidad "A" mediante láser de Neodimio-YAG en construcción naval

El proceso de soldadura por láser desarrollado en los últimos años ha puesto de manifiesto las posibilidades de aplicación de esta tecnología en diferentes sectores productivos, principalmente en la industria automovilística, en la cual se han demostrado sus ventajas en términos de productividad, eficiencia y calidad. El uso de la tecnología láser, ya sea híbrida o pura, reduce el input térmico al limitar la zona afectada por el calor, sin crear deformaciones y, por tanto, disminuye los re-trabajos post-soldadura necesarios para eliminarlas. Asimismo, se aumenta la velocidad de soldadura, incrementando la productividad y calidad de las uniones. En la última década, el uso de láseres híbridos, (láser + arco) de gran potencia de Neodimio YAG, (Nd: YAG) ha sido cada vez más importante. La instalación de este tipo de fuentes de láser sólido de gran potencia ha sido posible en construcción naval debido a sus ventajas con respecto a las instalaciones de láser de C02 existentes en los astilleros que actualmente utilizan esta tecnología. Los láseres de C02 están caracterizados por su gran potencia y la transmisión del haz a través de espejos. En el caso de las fuentes de Nd:YAG, debido a la longitud de onda a la cual se genera el haz láser, su transmisión pueden ser realizada a través de fibra óptica , haciendo posible la utilización del cabezal láser a gran distancia de la fuente, aparte de la alternativa de integrar el cabezal en unidades robotizadas. El proceso láser distribuye el calor aportado de manera uniforme. Las características mecánicas de dichas uniones ponen de manifiesto la adecuación de la soldadura por láser para su uso en construcción naval, cumpliendo los requerimientos exigidos por las Sociedades de Clasificación. La eficiencia energética de los láseres de C02, con porcentajes superiores al 20%, aparte de las ya estudiadas técnicas de su instalación constituyen las razones por las cuales este tipo de láser es el más usado en el ámbito industrial. El láser de gran potencia de Nd: YAG está presente en el mercado desde hace poco tiempo, y por tanto, su precio es relativamente mayor que el de C02, siendo sus costes de mantenimiento, tanto de lámparas como de diodos necesarios para el bombeo del sólido, igualmente mayores que en el caso del C02. En cambio, el efecto de absorción de parte de la energía en el plasma generado durante el proceso no se produce en el caso del láser de Nd: YAG, utilizando parte de esa energía en estabilizar el arco, siendo necesaria menos potencia de la fuente, reduciendo el coste de la inversión. En función de la aplicación industrial, se deberá realizar el análisis de viabilidad económica correspondiente. Dependiendo de la potencia de la fuente y del tipo de láser utilizado, y por tanto de la longitud de onda a la que se propaga la radiación electromagnética, pueden existen riesgos para la salud. El láser de neodimio se propaga en una longitud de onda, relativamente cercana al rango visible, en la cual se pueden producir daños en los ojos de los operadores. Se deberán establecer las medidas preventivas para evitar los riesgos a los que están expuestos dichos operadores en la utilización de este tipo de energía. La utilización del láser de neodimio: YAG ofrece posibilidades de utilización en construcción naval económicamente rentables, debido su productividad y las buenas características mecánicas de las uniones. Abstract The laser welding process development of the last years shows broad application possibilities in many sectors of industry, mostly in automobile production. The advantages of the laser beam process produce higher productivity, increasing the quality and thermal efficiency. Laser technology, arc-hybrid or pure laser welding, reduces thermal input and thus a smaller heat-affected zone at the work piece. This means less weldment distortion which reduces the amount of subsequent post-weld straightening work that needs to be done. A higher welding speed is achieved by use of the arc and the laser beam, increasing productivity and quality of the joining process. In the last decade use of hybrid technology (laser-GMA hybrid method) with high power sources Nd:YAG lasers, gained in importance. The installation of this type of higher power solid state laser is possible in shipbuilding industrial applications due to its advantages compare with the C02 laser sources installed in the shipyards which use this technology. C02 lasers are characterised by high power output and its beam guidance is via inelastic system of mirrors. In the case of Nd:YAG laser, due to its wavelength, the laser beam can be led by means of a flexible optical fibre even across large distances, which allows three dimensional welding jobs by using of robots. Laser beam welding is a process during which the heat is transferred to the welded material uniformly and the features of the process fulfilled the requirements by Classification Societies. So that, its application to the shipbuilding industry should be possible. The high quantum efficiency of C02 laser, which enabled efficiency factors up to 20%, and relative simple technical possibilities of implementation are the reasons for the fact that it is the most important laser in industrial material machining. High power Nd: YAG laser is established on the market since short time, so that its price is relatively high compared with the C02 laser source and its maintenance cost, lamp or diode pumped solid state laser, is also higher than in the case of C02 lasers. Nevertheless effect of plasma shielding does not exist with Nd:YAG lasers, so that for the gas-shielding welding process the optimal gases can be used regarding arc stability, thus power source are saved and the costs can be optimised. Each industrial application carried out needs its cost efficiency analysis. Depending on the power output and laser type, the dangerousness of reflected irradiation, which even in some meters distance, affects for the healthy operators. For the YAG laser process safety arrangements must be set up in order to avoid the laser radiation being absorbed by the human eye. Due to its wavelength of radiation, being relatively close to the visible range, severe damage to the retina of the eye is possible if sufficient precautions are not taken. Safety aspects are of vital importance to be able to shield the operator as well as other personal. The use of Nd:YAG lasers offers interesting and economically attractive applications in shipbuilding industry. Higher joining rates are possible, and very good mechanical/technological parameters can be achieved.

Photovoltaic application of the V, Cr and Mn-doped cadmium thioindate

The CdIn2S4 spinel semiconductor is a potential photovoltaic material due to its energy band gap and absorption properties. These optoelectronic properties can be potentiality improved by the insertion of intermediate states into the energy bandgap. We explore this possibility using M = Cr, V and Mn as an impurity. We analyze with first-principles almost all substitutions of the host atoms by M at the octahedral and tetrahedral sites in the normal and inverse spinel structures. In almost all cases, the impurities introduce deeper bands into the host energy bandgap. Depending on the site substitution, these bands are full, empty or partially-full. It increases the number of possible inter-band transitions and the possible applications in optoelectronic devices. The contribution of the impurity states to these bands and the substitutional energies indicate that these impurities are energetically favorable for some sites in the host spinel. The absorption coefficients in the independent-particle approximation show that these deeper bands open additional photon absorption channels. It could therefore increase the solar-light absorption with respect to the host.

Electronic and optical properties of substitutional V, Cr and Ir impurities in Cu2ZnSnS4

The substitution of cation atoms by V, Cr and It in the natural and synthetic quaternary Cu2ZnSnS4 semiconductor is analyzed using first-principles methods. In most of the substitutions, the electronic structure of these modified CZTS is characterized for intermediate bands with different occupation and position within of the energy band gap. A study of the symmetry and composition of these intermediate bands is carried out for all substitutions. These bands permit additional photon absorption and emission channels depending on their occupation. The optical properties are obtained and analyzed. The absorption coefficients are split into contributions from the different absorption channels and from the inter- and intra-atomic components. The sub bandgap transitions are significant in many cases because the anion states contribute to the valence, conduction and intermediates bands. These properties could therefore be used for novel optoelectronic devices.