A systems approach that integrates processing, structure, property, and performance relations has been used in the conceptual design of multilevel-structured materials. For high-performance alloy steels, numerical implementation of materials science principles provides a hierarchy of computational models defining subsystem design parameters that are integrated, through computational thermodynamics, in the comprehensive design of materials as interactive systems. Designed properties combine strength, toughness, and resistance to impurity embrittlement. The methods have also been applied to nonferrous metals, ceramics, and polymers.

https://science.sciencemag.org/content/sci/277/5330/1237.full.pdf

Computational Design of Hierarchically Structured Materials

We present the derivation of an interatomic potential for the iron–phosphorus system based primarily on ab initio data. Transferability in this system is extremely problematic, and the potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Some preliminary molecular dynamics calculations show that P strongly affects point defect migration.

pdf/development-of-an-interatomic-potential-for-phosphorus-4r6171ubrm.pdf

Development of an interatomic potential for phosphorus impurities in α-iron

Atomistic modeling of interfaces and their impact on microstructure and properties

We construct an interatomic potential for the Ni-Al system within the embedded-atom method formalism. The potential is based on previously developed accurate potentials for pure Ni and Al. The cross-interactions are fitted to experimental cohesive energy, lattice parameter and elastic constants of B2-NiAl, as well as to ab initio formation energies of several real or imaginary intermetallic compounds with different crystal structures and chemical compositions. The potential accurately reproduces a variety of physical properties of the NiAl and Ni3Al phases, and shows reasonable agreement with experimental and ab initio data for phase stability across the Ni-Al phase diagram. Most of the properties reproduced by the new potential were not involved in the fitting process, which demonstrates its excellent transferability. Advantages and certain weaknesses of the new potential in comparison with other existing potentials are discussed in detail. The potential is expected to be especially suitable for simulati...

Development of an interatomic potential for the Ni-Al system

Enumeration of the Hydrogen-Enhanced Localized Plasticity Mechanism for Hydrogen Embrittlement in Structural Materials

Charge transfer mechanism of hydrogen-induced intergranular embrittlement of iron

The full-potential linearized augmented-plane-wave method with the atomic force approach has been used to determine the interface structure and magnetocrystalline anisotropy (MCA) of a Co monolayer on Cu(111), with and without Cu overlayers. It is found in good agreement with experiment, that the interface MCA for a fully relaxed structure is in-plane with a value of --0.30 meV for Co monolayer (ML) on Cu(111). When capped with nonmagnetic Cu, the interface MCA changes dramatically: for one ML Cu coverage, it is perpendicular to the film plane with a MCA value of + 0.23 meV; for two ML Cu coverage, it rapidly drops to --0.02 meV. Our results confirm that the hybridization at the Co/Cu interface plays an important role in the interface MCA of Co/Cu systems. By comparing the results of the fully relaxed structures with those of unrelaxed structures, we also found that relaxation is important for accurate determinations of the interface MCA. \textcopyright{} 1996 The American Physical Society.

Overlayer-induced anomalous interface magnetocrystalline anisotropy in ultrathin Co films.

First-principles determination of the tensile and slip energy barriers for B2 NiAl and FeAl

The in-plane interface magnetocrystalline anisotropy (MCA) of fcc Co (110), either as a free standing monolayer or as an overlayer on a Cu substrate, is investigated using the local density all-electron full-potential linearized augmented plane-wave method. We find an in-plane MCA which has the same order of magnitude as the perpendicular MCA, and which exhibits a significant twofold anisotropy. The results for free standing monolayers calculated with different lattice constants reveal that (i) the strength of the in-plane MCA is severely changed by the strain \char22{} introducing an 8% strain (relative to the Cu lattice constant) induces a five times larger in-plane MCA \char22{} and (ii) the change of band structure due to the strain plays an important role in determining the in-plane MCA. The strength of the in-plane MCA is found to be largely enhanced by the nonmagnetic Cu substrate while it is reduced by the structural relaxation. Interestingly, for all systems the in-plane easy axis is found to lie along $[1\ifmmode\bar\else\textasciimacron\fi{}10$], which is along the direction of the in-plane nearest neighbor atom.

Strain- and overlayer-induced in-plane magnetocrystalline anisotropy: First-principles determination for fcc (110) Co thin films

The structural, electronic, and magnetic properties of monolayer Mn on an Fe(111) substrate are determined using the local spin density total energy full potential linearized augmented plane wave method and atomic force approach. A strong interplay between magnetism and atomic structure is found, e.g., the interfacial Fe layer undergoes a large downward relaxation by 0.59 a.u. from the ideal bcc position. As was found previously for bulk fcc Mn and Mn/Fe(001), the equilibrium Mn–Fe bond length is larger in the ferromagnetic state (4.47 a.u.) than that in the antiferromagnetic (AFM) state (4.31 a.u.). The AFM coupling between Mn and Fe is the ground state. The interplay between the interfacial magnetic coupling in the Mn/Fe(111) and the multilayer relaxation is discussed.

Effects of interfacial relaxation on the magnetic coupling of Mn/Fe(111)

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