\u3cem\u3eAb Initio\u3c/em\u3e Calculation of Phase Boundaries in Iron Along the bcc-fcc Transformation Path and Magnetism of Iron Overlayers

A detailed theoretical study of magnetic behavior of iron along the bcc-fcc (Bain’s) transformation paths at various atomic volumes, using both the local spin-density approximation (LSDA) and the generalized gradient approximation (GGA), is presented. The total energies are calculated by the spin-polarized full-potential linearized augmented plane waves method and are displayed in contour plots as functions of tetragonal distortionc/aand volume; borderlines between various magnetic phases are shown. Stability of tetragonal magnetic phases of γ-Fe is discussed. The topology of phase boundaries between the ferromagnetic and antiferromagnetic phases is somewhat similar in LSDA and GGA; however, the LSDA fails to reproduce correctly the ferromagnetic bcc ground state and yields the ferromagnetic and antiferromagnetic tetragonal states at a too low volume. The calculated phase boundaries are used to predict the lattice parameters and magnetic states of iron overlayers on various (001) substrates

\u3cem\u3eAb Initio\u3c/em\u3e Study of the Ideal Tensile Strength and Mechanical Stability of Transition-Metal Disilicides

The ideal tensile test in transition metal disilicides MoSi2 and WSi2 with a C11b structure is simulated by ab initio electronic structure calculations using the full-potential linearized augmented plane wave method. The theoretical tensile strength for [001] loading is determined for both disilicides and compared with that of other materials. A full relaxation of all external and one internal structural parameter is performed, and the influence of each relaxation process on energetics and strength of materials studied is investigated. Differences in the behavior of various interatomic bonds including tension-compression asymmetry are analyzed and their origin in connection with the changes of the internal structural parameter is traced. For comparison, the response of bonds in MoSi and CoSi with B2 structure to the [001] loading is also studied

Atomic Structure of a Grain Boundary in a Metallic Alloy: Combined Electron Microscope and Theoretical Study

A synergistic high-resolution electron microscopy (HREM) and theoretical analysis of the structure of a grain boundary in copper containing bismuth is presented. The calculation of the structure of the boundary were carried out using N-body empirical potentials constructed using results of ab initio full-potential linear-muffin-tin-orbital calculations. Excellent agreement between the calculated and observed structures is shown by comparing a through-focal series of observed and calculated images. It is shown for the first time that HREM combined with computer modeling employing realistic empirical potentials can decipher with a great accuracy the structure of boundaries containing multiple atomic species

The Impact of Vibrational Entropy on the Segregation of Cu to Antiphase Boundaries in Fe3Al

We performed a quantum mechanical study of segregation of Cu atoms toward antiphase boundaries (APBs) in Fe3Al. The computed concentration of Cu atoms was 3.125 at %.The APBs have been characterized by a shift of the lattice along the h001i crystallographic direction. The APB energy turns out to be lower for Cu atoms located directly at the APB interfaces and we found that it is equal to 84 mJ/m2. Both Cu atoms (as point defects) and APBs (as extended defects) have their specific impact on local magnetic moments of Fe atoms (mostly reduction of the magnitude). Their combined impact was found to be not just a simple sum of the effects of each of the defect types. The Cu atoms are predicted to segregate toward the studied APBs, but the related energy gain is very small and amounts to only 4 meV per Cu atom. We have also performed phonon calculations and found all studied states with different atomic configurations mechanically stable without any soft phonon modes. The band gap in phonon frequencies of Fe3Al is barely affected by Cu substituents but reduced by APBs. The phonon contributions to segregation-related energy changes are significant, ranging from a decrease by 16% at T = 0 K to an increase by 17% at T = 400 K (changes with respect to the segregation-related energy difference between static lattices). Importantly, we have also examined the differences in the phonon entropy and phonon energy induced by the Cu segregation and showed their strongly nonlinear trends

An Ab Initio Study of Pressure-Induced Reversal of Elastically Stiff and Soft Directions in YN and ScN and Its Effect in Nanocomposites Containing These Nitrides

Using quantum-mechanical calculations of second- and third-order elastic constants for YN and ScN with the rock-salt (B1) structure, we predict that these materials change the fundamental type of their elastic anisotropy by rather moderate hydrostatic pressures of a few GPa. In particular, YN with its zero-pressure elastic anisotropy characterized by the Zener anisotropy ratio A Z = 2 C 44 / ( C 11 C 12 ) = 1.046 becomes elastically isotropic at the hydrostatic pressure of 1.2 GPa. The lowest values of the Young’s modulus (so-called soft directions) change from h 100 i (in the zero-pressure state) to the h 111 i directions (for pressures above 1.2 GPa). It means that the crystallographic orientations of stiffest (also called hard) elastic response and those of the softest one are reversed when comparing the zero-pressure state with that for pressures above the critical level. Qualitatively, the same type of reversal is predicted for ScN with the zero-pressure value of the Zener anisotropy factor A Z = 1.117 and the critical pressure of about 6.5 GPa. Our predictions are based on both second-order and third-order elastic constants determined for the zero-pressure state but the anisotropy change is then verified by explicit calculations of the second-order elastic constants for compressed states. Both materials are semiconductors in the whole range of studied pressures. Our phonon calculations further reveal that the change in the type of the elastic anisotropy has only a minor impact on the vibrational properties. Our simulations of biaxially strained states of YN demonstrate that a similar change in the elastic anisotropy can be achieved also under stress conditions appearing, for example, in coherently co-existing nanocomposites such as superlattices. Finally, after selecting ScN and PdN (both in B1 rock-salt structure) as a pair of suitable candidate materials for such a superlattice (due to the similarity of their lattice parameters), our calculations of such a coherent nanocomposite results again in a reversed elastic anisotropy (compared with the zero-pressure state of ScN)

An Ab Initio Study of Connections between Tensorial Elastic Properties and Chemical Bonds in Sigma5(210) Grain Boundaries in Ni3Si

Using quantum-mechanical methods we calculate and analyze (tensorial) anisotropic elastic properties of the ground-state configurations of interface states associated with Sigma5(210) grain boundaries (GBs) in cubic L12-structure Ni3Si. We assess the mechanical stability of interface states with two different chemical compositions at the studied GB by checking rigorous elasticity-based Born stability criteria. In particular, we show that a GB variant containing both Ni and Si atoms at the interface is unstable with respect to shear deformation (one of the elastic constants, C55, is negative). This instability is found for a rectangular-parallelepiped supercell obtained when applying standard coincidence-lattice construction. Our elastic-constant analysis allowed us to identify a shear-deformation mode reducing the energy and, eventually, to obtain mechanically stable ground-state characterized by a shear-deformed parallelepiped supercell. Alternatively, we tested a stabilization of this GB interface state by Al substituents replacing Si atoms at the GB.We further discuss an atomistic origin of this instability in terms of the crystal orbital Hamilton population (COHP) and phonon dispersion calculations. We find that the unstable GB variant shows a very strong interaction between the Si atoms in the GB plane and Ni atoms in the 3rd plane off the GB interface. However, such bond reinforcement results in weakening of interaction between the Ni atoms in the 3rd plane and the Si atoms in the 5th plane making this GB variant mechanically unstable

Interatomic Forces and Atomic Structure of Grain Boundaries in Copper-Bismuth Alloys

The many-body empirical potentials that describe atomic interactions in the copper-bismuth system were constructed using both experimental data and physical quantities obtained by ab initio full-potential linear muffin-tin orbital calculations for a metastable Cu3Bi compound. These potentials were then used to calculate the structure of a grain boundary in copper containing bismuth, which was at the same time studied by high-resolution electron microscopy (HREM). Excellent agreement between the calculated and observed structures is shown by comparing a through-focal series of observed and calculated images. This agreement validates the constructed potentials, which can be used with a high confidence to investigate the structure and properties of other grain boundaries in this alloy system. Furthermore, this study shows, that HREM combined with computer modeling employing realistic empirical potentials can decipher with great accuracy the structure of boundaries containing multiple atomic species