## Papers of interest from Acta and Scripta

### April 17, 2010

[1] A new ultrahigh-strength stainless steel strengthened by various coexisting nanoprecipitates

W Xu et al

A general computational alloy design approach based on thermodynamic and physical metallurgical principles and coupled with a genetic optimization scheme is presented. The model is applied to develop a new ultrahigh-strength maraging stainless steel. The alloy composition and heat treatment parameters are integrally optimized so as to achieve microstructures of fully lath martensite matrix strengthened by multiple precipitates of MC carbides, Cu particles and Ni3Ti intermetallics. The combined mechanical properties, corrosion resistance and identification of actual strengthening precipitates in the experimental prototype produced on the basic of the model predictions provide a strong justification for the alloy design approach.

[2] An investigation of the effect of structural order on magnetostriction and magnetic behavior of Fe–Ga alloy thin films

A Javed et al

This paper reports results from a comprehensive study of Fe–Ga films fabricated over a wide range of growth conditions. Polycrystalline Fe100−xGax films (14 less-than-or-equals, slant x less-than-or-equals, slant 32) were deposited (using three different combinations of growth parameters) on Si(1 0 0) using a co-sputtering and evaporation technique. The growth parameters (sputter power, Ga evaporation rate and chamber pressure) were used primarily to control the Fe:Ga ratio in the films. X-ray diffraction showed that all films had left angle bracket1 1 0right-pointing angle bracket crystallographic texture normal to the film plane. The lattice parameter increased with % Ga up to x = 22 and was independent of growth parameters. Conversion electron Mössbauer spectroscopy studies showed a predominance of the disordered A2 phase in all films. It appears that the use of vacuum deposition with appropriate parameters can effectively suppress the D03 ordered phase. Systematic studies of the effective magnetostriction constant as a function of composition support this conclusion. It was found that films of high effective saturation magnetostriction constant and low stress could be fabricated using low Ar pressure, irrespective of sputter power or evaporation rate, giving properties useful for application in microelectromechanical systems.

[3] Coarsening of a multimodal nickel-base superalloy

K Coakley et al

The coarsening of γ′-Ni3Al precipitates in the nickel superalloy Ni115 has been examined and compared to the results of a numerical model based on LSW coarsening theory. Ni115 has a γ′ fraction of around 60%, and at the coarsening temperatures of interest the γ′ distribution is bimodal, with two populations not, vert, similar5 nm and not, vert, similar90 nm in radius. It is found that during the initial transient (around 2000 h at 800 °C), the fine γ′ dissolve, leading to a rapid increase in the mean radius followed by a plateau. At long times, the expected steady-state unimodal t1/3 coarsening is observed. The model reproduces these features in form and approximately in magnitude, a first for LSW model-experiment comparisons in nickel superalloys.

[4] Growth morphologies in peritectic solidification of Fe–C: A phase-field study

A Choudhury et al

We use a thermodynamically consistent multi-phase, multi-component phase-field model, where the evolution equations for the different fields are derived from an entropy functional, for simulating peritectic growth structures in two and three dimensions. Different solidification morphologies are obtained in the computations and the characteristic properties of the growth forms are discussed. The phase-field method allows for a prediction of the surface energies in the three-phase system δ-ferrite, γ-austenite and liquid based on comparison between experimentally observed and simulated structures. Additionally an investigation of possible nucleation sites in evolving domains is presented and its dependence on the solid–solid surface energy is examined.

[5] Topological characteristics of plane sections of polycrystals

G S Rohrer and H M Miller

Homology metrics have been used to assess the connectivity of grain boundary networks in plane sections of polycrystals. The analysis is based on orientation maps, and four characteristic microstructure types were examined: SrTiO3 microstructures with normal and bimodal grain size distributions and two Ni microstructures with different concentrations of Σ3 grain boundaries. The inverse connectivity, defined as the ratio of the number of independent pieces of the network to the number of closed loops, is proposed as a metric for the extent to which certain types of grain boundaries are connected. The variation in inverse connectivity with disorientation threshold, below which boundaries are excluded from the network, produces distinct signatures for the different microstructures.

[6] Controlling Ag whisker growth by using very-thin metallic films

H Tohmyoh et al

The selective growth of Ag nano-whiskers on polycrystalline films has been realized by introducing an additional artificial layer onto the films. Ag nano-whiskers with diameters of about 200 nm and lengths of around 3 μm have been successfully generated from Ag films covered with a 1 nm-thick SiO2 layer. On the other hand, the formation of Ag whiskers/hillocks on the top surface of the film could be suppressed by using thick SiO2 layers or ductile Au layers.

## Descriptor of random extures and its predictive capabilities

### October 21, 2009

A superior descriptor of random textures and its predictive capacity

Y Jiao et al

Two-phase random textures abound in a host of contexts, including porous and composite media, ecological structures, biological media, and astrophysical structures. Questions surrounding the spatial structure of such textures continue to pose many theoretical challenges. For example, can two-point correlation functions be identified that can be manageably measured and yet reflect nontrivial higher-order structural information about the textures? We present a solution to this question by probing the information content of the widest class of different types of two-point functions examined to date using inverse “reconstruction” techniques. This enables us to show that a superior descriptor is the two-point cluster function C2(r), which is sensitive to topological connectedness information. We demonstrate the utility of C2(r) by accurately reconstructing textures drawn from materials science, cosmology, and granular media, among other examples. Our work suggests a theoretical pathway to predict the bulk physical properties of random textures and that also has important ramifications for atomic and molecular systems.

## De-alloying and percolation, non-equilibrium melting, shear thinning, and discovery of local hidden symmetries

### July 15, 2009

Artymowicz et al

The parting limit or de-alloying threshold for electrolytic dissolution of the more reactive component from a homogeneous fcc binary alloy is usually between 50 and 60 at%. The system that has been most studied, dissolution of Ag from Ag-Au, shows a parting limit close to 55 at% Ag. Here, Kinetic Monte Carlo (KMC) simulations of ‘Ag-Au’ alloys and geometric percolation modeling are used to study the relationship between this parting limit and the high-density site percolation thresholds pc(m) for an fcc lattice, subject to the rule that atoms with coordination greater than nine are prevented from dissolution. The value of pc(9) is calculated from geometric considerations to be 59.97 ± 0.03%. In comparison, using KMC simulations with no surface diffusion and no dissolution allowed for ‘Ag’ atoms with more than nine total neighbors, the parting limit is found to be slightly lower (58.4 ± 0.1%). This slight discrepancy is explained by consideration of the local atomic configurations of ‘Ag’ atoms – a few of these configurations satisfy the percolation requirement but do not sustain de-alloying, while a larger number show the converse behavior. There is still, however, an underlying relationship between the parting limit and the percolation threshold, because being at pc(9) guarantees a percolation path in which successive ‘Ag’ atoms share at least one other ‘Ag’ neighbor. With realistic kinetics of surface diffusion for ‘Au’, the parting limit drops to 54.7 ± 0.3% because a few otherwise inaccessible dissolution paths are opened up by surface diffusion of ‘Au’.

[2] Non-equilibrium melting of colloidal crystals in confinement

E Villanova-vidal et al

A novel and flexible experiment is reported for investigation of the non-equilibrium melting behaviour of model crystals made from charged colloidal spheres. In a slit geometry, polycrystalline material formed in a low salt region is driven by hydrostatic pressure up an evolving gradient in salt concentration and melts at large salt concentration. Depending on particle and initial salt concentration, driving velocity and the local salt concentration, complex morphologic evolution is observed. Crystal-melt interface positions and the melting velocity are obtained quantitatively from time-resolved Bragg and polarisation microscopic measurements. A simple theoretical model predicts the interface to first advance, then for balanced drift and melting velocities to become stationary at a salt concentration larger than the equilibrium melting concentration. It also describes the relaxation of the interface to its equilibrium position in a stationary gradient after stopping the drive in different manners. The influence of the gradient strength on the resulting interface morphology and a shear-induced morphologic transition from polycrystalline to oriented single crystalline material before melting are discussed.

[3] Shear thinning in deeply supercooled melts

V Lubchenko

We compute, on a molecular basis, the viscosity of a deeply supercooled liquid at high shear rates. The viscosity is shown to decrease at growing shear rates, owing to an increase in the structural relaxation rate as caused by the shear. The onset of this non-Newtonian behavior is predicted to occur universally at a shear rate significantly lower than the typical structural relaxation rate, by approximately two orders of magnitude. This results from a large size—up to several hundred atoms—of the cooperative rearrangements responsible for mass transport in supercooled liquids and the smallness of individual molecular displacements during the cooperative rearrangements. We predict that the liquid will break down at shear rates such that the viscosity drops by approximately a factor of 30 below its Newtonian value. These phenomena are predicted to be independent of the liquid’s fragility. In contrast, the degree of nonexponentiality and violation of the Stokes–Einstein law, which are more prominent in fragile substances, will be suppressed by shear. The present results are in agreement with existing measurements of shear thinning in silicate melts.

[4] X-ray cross correlation analysis uncovers hidden local symmetries in disordered matter

P Wochner et al

We explore the different local symmetries in colloidal glasses beyond the standard pair correlation analysis. Using our newly developed X-ray cross correlation analysis (XCCA) concept together with brilliant coherent X-ray sources, we have been able to access and classify the otherwise hidden local order within disorder. The emerging local symmetries are coupled to distinct momentum transfer (Q) values, which do not coincide with the maxima of the amorphous structure factor. Four-, 6-, 10- and, most prevalently, 5-fold symmetries are observed. The observation of dynamical evolution of these symmetries forms a connection to dynamical heterogeneities in glasses, which is far beyond conventional diffraction analysis. The XCCA concept opens up a fascinating view into the world of disorder and will definitely allow, with the advent of free electron X-ray lasers, an accurate and systematic experimental characterization of the structure of the liquid and glass states.

## Dihedral angles, martensitic transformation in thin films, and role of twin boundaries in domain evolution

### March 22, 2009

Did you know that Acta these days uploads supplementary material — like videos? I didn’t till I saw the paper on martensitic transformation in thin films by Buschbeck etal — wherein, a video of AFM surface topology as a function of temperature is also uploaded — which I think is a great move.

[1] Dihedral angles in Cu–1 wt.% Pb: Grain boundary energy and grain boundary triple line effects

D Empl et al

The dihedral angle shown by intergranular lead inclusions in Cu–1 wt.% Pb alloys is measured varying the purity of the metal and the temperature. Several measurement methods are used and compared, namely classical two-dimensional (2D) methods based on metallurgical cross-section analysis and a recently developed 3D stereoscopic method that yields the true three-dimensional angle value for individual inclusions straddling a flat grain boundary. We confirm and extend earlier measurements using the new method. We show that a discrepancy found between the literature data and the stereoscopic 3D dihedral angle measurements is not caused by impurity effects. Rather, the data indicate that the discrepancy has its origin in a difference in average dihedral angle values measured between inclusions straddling two grains and values found at inclusions located where three or more grains meet.

[2] In situ studies of the martensitic transformation in epitaxial Ni–Mn–Ga films

J Buschbeck et al

The martensitic transformation of epitaxial Ni–Mn–Ga films is investigated with respect to changes of structure, microstructure, magnetic and electronic properties. For this, temperature dependent atomic force microscopy (AFM), X-ray, magnetization and resistivity measurements are performed in situ, during martensitic transformation of a 500 nm thick film. The combination of these methods gives a comprehensive understanding of the martensitic transformation and allows to identify differences of constrained epitaxial films compared to bulk. Experiments show the formation of a twinned, orthorhombic martensite with high uniaxial magnetocrystalline anisotropy from the austenite around room temperature. High resolution AFM micrographs directly reveal how martensite variants grow and show the converging of variants nucleated at different nucleation sites. While most features are in agreement with a first-order transformation, the transformation proceeds continuously to lower temperatures, an effect which can be explained by the constraint from the substrate.

[3] Domain microstructure evolution in magnetic shape memory alloys: Phase-field model and simulation

Y M Jin

A phase-field micromagnetic microelastic model is employed to simulate domain microstructure evolution in magnetic shape memory alloys. The simulations reveal that coupled motions of martensite twin boundaries and magnetic domain walls depend not only on the external magnetic field but also on internal domain configurations. It is shown that a twin boundary can continue its motion under a decreasing magnetic field or even reverse motion direction without changing magnetic field. The domain microstructure-dependent driving forces for the coupled motions of martensite twin boundaries and magnetic domain walls are analyzed; these explain the complex domain processes and resultant peculiar magnetomechanical behavior of magnetic shape memory alloys.

## Lattice Boltzmann modeling of dendritic growth

### January 31, 2009

Lattice Boltzmann modeling of dendritic growth in a forced melt convection

D Sun et al

A two-dimensional (2D) lattice Boltzmann-based model is developed to simulate solutal dendritic growth of binary alloys in the presence of forced flow. The model adopts the lattice Boltzmann method (LBM) that describes transport phenomena by the evolution of distribution functions of moving pseudoparticles to numerically solve fluid flow and solute transport governed by both convection and diffusion. Based on the LBM-calculated solutal field, the dynamics of dendritic growth is determined according to a previously proposed local solutal equilibrium approach. After detailed model analysis and validation, the model is applied to simulate single and equiaxed multidendritic growth of Al–Cu alloys with forced convection. The results demonstrate the quantitative, numerically stable and computationally efficient capabilities of the proposed model. It is found that the solute distribution and dendritic growth are strongly influenced by convection, producing asymmetrical dendrites that grow faster in the upstream direction, but mostly slower in the downstream direction.

## Crystal plasticity using DFT

### January 31, 2009

Crystal plasticity simulations using discrete Fourier transforms

M Knezevic, H F Al-Harbi, and S R Kalidindi

In this paper, we explore efficient representation of all of the functions central to crystal plasticity simulations in their complete respective domains using discrete Fourier transforms (DFTs). This new DFT approach allows for compact representation and fast retrieval of crystal plasticity solutions for a crystal of any orientation subjected to any deformation mode. The approach has been successfully applied to a rigid–viscoplastic Taylor-type model for face-centered cubic polycrystals. It is observed that the novel approach described herein is able to speed up the conventional crystal plasticity computations by two orders of magnitude. Details of this approach are described and validated in this paper through a few example case studies.

## Assessing theories of strain gradient plasticity

### January 8, 2009

A critical assessment of theories of strain gradient plasticity

A G Evans and J W Hutchinson

Theories to extend plasticity to the micron scale have been in existence for over a decade, complemented by a growing body of experimental data. Here, materials and mechanics aspects of two prominent strain gradient theories of plasticity, due to Nix and Gao and to Fleck and Hutchinson, are assessed within the context of simple bending. Differences between the theories are highlighted. The theories predict different trends relative to the size dependence of initial yielding and rate of hardening. The dislocation mechanics underpinning the two theories is addressed. Distinctions between lower-order theories and higher-order theories are also drawn, emphasizing the flexibility of higher-order theories to solve problems for a wide range of boundary conditions, especially those where, locally, the dislocations are blocked (pile up) and the plastic strain is zero.

## Break-down of Hall-Petch

### August 8, 2007

**Title**: The strongest size

**Authors**: A. S. Argon; S. Yip

**Source**: Philosophical Magazine Letters, Volume 86, Issue 11 November 2006 , pages 713 – 720

**Abstract**:

The well known break-down of the Hall-Petch effect of the rise of the plastic resistance with decreasing grain size in polycrystalline metals, when the grain size drops into the nanometre range resulting in a peak plastic resistance at a grain size of about 12-15 nm, is explained by considering two alternative and complementary rate mechanisms of plasticity, grain boundary shear and dislocation plasticity, each contributing to the overall strain rate in proportion to the volume fraction of the material in which they operate. In the model for a given applied strain rate it is shown that the plastic resistance reaches a maximum at a grain size of about 12.2 nm in Cu when the two mechanisms contribute to the overall strain rate equally, defining the so-called strongest size.

## Stochastic and curvature driven grain growth

### August 8, 2007

**Title**: Grain growth as a stochastic and curvature-driven process

**Authors**: Y. G. Zheng; C. Lu; Y. -W. Mai; H. W. Zhang; Z. Chen

**Source**: Philosophical Magazine Letters, Volume 86, Issue 12 December 2006 , pages 787 – 794

**Abstract**:

Grain growth subjected to the interplay of stochastic and curvature-driven mechanisms in a single-phase system has been investigated. Numerical results have shown that when the grains are smaller than several tens of nanometres the dominating mechanism is stochastic diffusion control of boundaries. As the grains grow the influence of the deterministic curvature-driven mechanism increases and finally controls the process. In terms of finite-difference solutions to the Fokker-Planck continuity equation, the predicted grain size approaches a log-normal distribution, which agrees well with experimental observations.