Selective laser melting (SLM) is a promising manufacturing technique where the part design, from performance and properties process control and alloying, can be accelerated with integrated computational materials engineering (ICME). This paper demonstrates a process-structure-properties-performance modeling framework for SLM. For powder-bed scale melt pool modeling, we present a diffuse-interface multiphase computational fluid dynamics model which couples Navier–Stokes, Cahn–Hilliard, and heat-transfer equations. A computationally efficient large-scale heat-transfer model is used to describe the temperature evolution in larger volumes. Phase field modeling is used to demonstrate how epitaxial growth of Ti-6-4 can be interrupted with inoculants to obtain an equiaxed polycrystalline structure. These structures are enriched with a synthetic lath martensite substructure, and their micromechanical response are investigated with a crystal plasticity model. The fatigue performance of these structures are analyzed, with spherical porelike defects and high-aspect-ratio cracklike defects incorporated, and a cycle-amplitude fatigue graph is produced to quantify the fatigue behavior of the structures. The simulated fatigue life presents trends consistent with the literature in terms of high cycle and low cycle fatigue, and the role of defects in dominating the respective performance of the produced SLM structures. The proposed ICME workflow emphasizes the possibilities arising from the vast design space exploitable with respect to manufacturing systems, powders, respective alloy chemistries, and microstructures. By digitalizing the whole workflow and enabling a thorough and detailed virtual evaluation of the causal relationships, the promise of product-targeted materials and solutions for metal additive manufacturing becomes closer to practical engineering application.

We report first-principles computations of the angle-resolved photoemission response with circularly polarized light in ${\mathrm{Bi}}_2{\mathrm{Sr}}_2{\mathrm{CaCu}}_2{\mathrm{O}}_{8+\delta }$ for the purpose of delineating contributions to the circular dichroism resulting from distortions and modulations of the crystal lattice. Comparison with available experimental results shows that the measured circular dichroism from antinodal mirror planes is reproduced in quantitative detail in calculations employing the average orthorhombic crystal structure. We thus conclude that the existing angle-resolved photoemission measurements can be understood essentially within the framework of the conventional picture, without the need to invoke unconventional mechanisms.

We present all-electron computations of the three-dimensional (3D) Fermi surfaces (FS’s) in ${\mathrm{Ba}}_{1-x}{\mathrm{K}}_x{\mathrm{BiO}}_3$ for a number of different compositions based on the self-consistent Korringa-Kohn-Rostoker coherent-potential-approximation approach for incorporating the effects of Ba/K substitution. By assuming a simple cubic structure throughout the composition range, the evolution of the nesting and other features of the FS of the underlying pristine phase is correlated with the onset of various structural transitions with K doping. A parametrized scheme for obtaining an accurate 3D map of the FS in ${\mathrm{Ba}}_{1-x}{\mathrm{K}}_x{\mathrm{BiO}}_3$ for an arbitrary doping level is developed. We remark on the puzzling differences between the phase diagrams of ${\mathrm{Ba}}_{1-x}{\mathrm{K}}_x{\mathrm{BiO}}_3$ and ${\mathrm{BaPb}}_x{\mathrm{Bi}}_{1-x}{\mathrm{O}}_3$ by comparing aspects of their electronic structures and those of the end compounds ${\mathrm{BaBiO}}_3,$ ${\mathrm{KBiO}}_3,$ and ${\mathrm{BaPbO}}_3.$ Our theoretically predicted FS’s in the cubic phase are relevant for analyzing high-resolution Compton scattering and positron-annihilation experiments sensitive to the electron momentum density, and are thus amenable to substantial experimental verification.

We show that the angle-resolved photoemission (ARPES) spectra for emission from the bonding as well as the antibonding Fermi-surface sheet in ${\mathrm{Bi}}_2{\mathrm{Sr}}_2{\mathrm{CaCu}}_2{\mathrm{O}}_8$ possess remarkable site, selectivity properties, in that the emission for photon energies less than 25 eV is dominated by $\overrightarrow{p}d$ excitations from just the O sites in the ${\mathrm{CuO}}_2$ planes. There is little contribution from Cu electrons to the ARPES intensity, even though the initial states at the Fermi energy contain an admixture of Cu-$d$ and O-$p$ electrons. We analyze the origin of this effect by considering the nature of the associated dipole matrix element in detail and find that various possible transition channels (other than $\overrightarrow{p}d$ on O sites) are effectively blocked by the fact that the related radial cross section is small and/or a lack of available final states. Our prediction that ARPES can preferentially sample Cu or O states by tuning the photon energy suggests different possibilities for exploiting energy dependent ARPES spectra for probing initial state characters in the cuprates.