Iron based industrial steels typically contain a large number of alloying elements, even so-called low alloyed steels. Under irradiation, these alloying elements form clusters that have a detrimental impact of the mechanical properties of the steel. The stability and formation mechanisms of such clusters are presently not fully understood. Therefore, in this work, we study the thermal stability and formation kinetics of small solute clusters in the bcc Fe matrix. We use density functional theory (DFT) to characterize the binding energy of vacancy/solute clusters containing Cr, Mn, Ni, Cu, Si and P, thereby exploring>700 different configurations. The constructed DFT data base is used to fit a cluster expansion (CE) for the vacancy-FeCrMnNiCuSiP system. In turn, the obtained CE is applied in atomistic kinetic Monte Carlo simulations to study the effect of Mn, Ni, Cr, Si and P on the precipitation formation in the FeCu alloy. We conclude that the addition of Mn and Ni delay the precipitation kinetics by an order of magnitude. The additional alloying with traces of P/Si further delays the kinetics by an additional order of magnitude. We found that Si plays an essential role in the formation of spatially mixed MnNiCuSi cluster.
Atomistic simulations were carried out to analyze the interaction between $< a>$ basal dislocations and precipitates in Mg-Al alloys and the associated strengthening mechanisms.
A high-throughput methodology is proposed, based on the combination of diffusion couples and advanced nanomechanical testing methods, to directly measure alloying effects on the critical resolved shear stress (CRSS) of individual deformation modes in Mg alloys. The methodology is tested in Mg-Zn alloys by assessing the alloying effects, up to Zn contents of 2 at.%, on basal slip, extension twining and pyramidal slip in two metallurgical condition: as-quenched, for which the Zn solute atoms remain homogenously dispersed in solid solution; and peak-aged, for which the Zn atoms form rod-shape $Mg…
Short-range order (SRO) in Fe-rich Fe-Cr alloys is investigated by means of atomistic off-lattice Monte Carlo simulations in the semi-grand canonical ensemble using classical interatomic potentials. The SRO parameter defined by Cowley [Phys. Rev. B 77, 669 (1950)] is used to quantify the degree of ordering. In agreement with experiments a strong ordering tendency in the Cr distribution at low Cr concentrations (~< 5%) is observed, as manifested in negative values of the SRO parameters. For intermediate Cr concentrations (5% ~< c_Cr ~< 15%) the SRO parameter for the alpha-phase goes through a m…
We present an extension of the semi-grandcanonical (SGC) ensemble that we refer to as the variance-constrained semi-grandcanonical (VC-SGC) ensemble. It allows for transmutation Monte Carlo simulations of multicomponent systems in multiphase regions of the phase diagram and lends itself to scalable simulations on massively parallel platforms. By combining transmutation moves with molecular dynamics steps structural relaxations and thermal vibrations in realistic alloys can be taken into account. In this way, we construct a robust and efficient simulation technique that is ideally suited for la…
We report here an atomistic study of the mechanical deformation of AuxCu(1-x) atomic-size wires (NWs) by means of high resolution transmission electron microscopy (HRTEM) experiments. Molecular dynamics simulations were also carried out in order to obtain deeper insights on the dynamical properties of stretched NWs. The mechanical properties are significantly dependent on the chemical composition that evolves in time at the junction; some structures exhibit a remarkable de-alloying behavior. Also, our results represent the first experimental realization of mixed linear atomic chains (LACs) amo…
Machine learning interatomic potentials for solid-state precipitation
Laboratory of materials design and simulation (MADES), Institute of Materials, École Polytechnique Fédérale de Lausanne（洛桑联邦理工学院材料研究所材料设计与模拟实验室）；National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne（洛桑联邦理工学院国家新材料计算设计与发现中心）
One usual way to strengthen a metal is to add alloying elements and to control the size and the density of the precipitates obtained. However, precipitation in multicomponent alloys can take complex pathways depending on the relative diffusivity of solute atoms and on the relative driving forces involved. In Al-Zr-Sc alloys, atomic simulations based on first-principle calculations combined with various complementary experimental approaches working at different scales reveal a strongly inhomogeneous structure of the precipitates: owing to the much faster diffusivity of Sc compared with Zr in th…
Dwell fatigue, the reduction in fatigue life experienced by titanium alloys due to holds at stresses as low as 60% of yield, has been implicated in several uncontained jet engine failures. Dislocation slip has long been observed to be an intermittent, scale-bridging phenomenon, similar to that seen in earthquakes but at the nanoscale, leading to the speculation that large stress bursts might promote the initial opening of a crack. Here we observe such stress bursts at the scale of individual grains in situ, using high energy X-ray diffraction microscopy in Ti-7Al-O alloys. This shows that the …
Exploring the impact of Ti/Al on L12 nanoprecipitation and deformation behavior in CoNiFeAlTi multi-principal element alloys through atomistic simulations
The earlier-developed ab initio model and the kinetic Monte Carlo method (KMCM) are used to simulate precipitation in a number of iron-copper alloys with different copper concentrations x and temperatures T. The same simulations are also made using the improved version of the earlier-suggested stochastic statistical method (SSM). The results obtained enable us to make a number of general conclusions about the dependencies of the decomposition kinetics in Fe-Cu alloys on x and T. We also show that the SSM describes the precipitation kinetics in a fair agreement with the KMCM, and employing the …
Functionally graded materials (FGM) eliminate the stress singularity in the interface between two different materials and therefore have a wide range of applications in high temperature environments such as engines, nuclear reactors, spacecrafts etc. Therefore, it is essential to study the mechanical properties of different FGM materials. This paper aims at establishing a method for modelling FGMs in molecular dynamics (MD) to get a better insight of their mechanical properties. In this study, the mechanical characteristics of Cu-Ni FGM nanowires (NW) under uniaxial loading have been investiga…
Alloying elements play an important role in the design of plasma facing materials with good comprehensive properties. Based on first-principles calculations, the stability of alloying element W and its interaction with vacancy defects in Ta-W alloys are studied. The results show that W tends to distribute dispersedly in Ta lattice, and is not likely to form precipitation even with the coexistence of vacancy. The aggregation behaviors of W and vacancy can be affected by their concentration competition. The increase of W atoms has a negative effect on the vacancy clustering, as well as delays th…
The mechanisms of dislocation/precipitate interactions were analyzed in an Al-Cu alloy containing a homogeneous dispersion of $θ'$ precipitates by means of discrete dislocation dynamics simulations. The simulations were carried out within the framework of the discrete-continuous method and the precipitates were assumed to be impenetrable by dislocations. The main parameters that determine the dislocation/precipitate interactions (elastic mismatch, stress-free transformation strains, dislocation mobility and cross-slip rate) were obtained from atomistic simulations, while the size, shape, spati…
The interaction between edge dislocations and Guinier-Preston zones in an Al-Cu alloy was analyzed by means of atomistic simulations. The different thermodynamic functions that determine the features of these obstacles for the dislocation glide were computed using molecular statics, molecular dynamics and the nudged elastic band method. It was found that Guinier-Preston zones are sheared by dislocations and the rate at which dislocations overcome the precipitate is controlled by the activation energy, $ΔU$, in agreement with the postulates of the harmonic transition state theory. Moreover, the…
Nanoindentation is a powerful tool capable of providing fundamental insights of material elastic and plastic response at the nanoscale. Alloys at nanoscale are particularly interesting as the local heterogeneity and deformation mechanism revealed by atomistic study offers a better way to understand hardening mechanism to build a stronger material. In this work, nanoindentation in Al-Cu alloys are studied using atomistic simulations to investigate the effects of loading direction, alloying percentages of Cu via dislocation-driven mechanisms. Also, a low-fidelity finite element (FE) model has be…
Formation of $\mathrm{L}1_2$-ordered $γ'$-$\mathrm{Ni}_3\mathrm{Al}$ precipitates in ternary Cu-Ni-Al alloys modelled using an ab initio concentration wave theory and atomistic simulations
H.H. Wills Physics Laboratory, University of Bristol（布里斯托大学）；Department of Physics, University of Warwick（华威大学物理系）；New Technologies Research Center, University of West Bohemia in Pilsen（比尔森西波希米亚大学新技术研究中心）
Atomistic simulations are used to study linear complexion formation at dislocations in a body-centered cubic Fe-Ni alloy. Driven by Ni segregation, precipitation of the metastable B2-FeNi and stable L10-FeNi phases occurs along the compression side of edge dislocations. If the Ni segregation is not intense enough to ensure precipitate growth and coalescence along the dislocation lines, linear complexions in the form of stable nanoscale precipitate arrays are observed. Critical conditions such as global composition and temperature are defined for both linear complexion formation and dislocation…
The methodology of single crystal growth of metastable $β$-Ti alloy TIMETAL LCB in an optical floating zone furnace is presented in this paper. Chemical compositions of both precursor material and single crystals were checked. It was found that the concentration of base alloying elements did not change significantly during the growth process, while the concentrations of interstitial elements O and N increased. DSC measurement determined that this concentration shift has a slight impact on ongoing phase transformations, as in the single-crystalline material peak associated with $α$ phase precip…
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline orientation. As these defects critically affect the material's mechanical properties and performance features, it is important to understand the defect formation mechanisms, and how they depend on the solidification conditions and alloying. To illuminate the formation mechanisms of the rapid solidification induced crystalline defects, we conduct a multiscale modeling…
Nanocrystalline Cu-3 at.% Zr powders with ~20 nm average grain size were created with mechanical alloying and their thermal stability was studied from 550-950 °C. Annealing drove Zr segregation to the grain boundaries, which led to the formation of amorphous intergranular complexions at higher temperatures. Grain growth was retarded significantly, with 1 week of annealing at 950 °C, or 98% of the solidus temperature, only leading to coarsening of the average grain size to 54 nm. The enhanced thermal stability can be connected to both a reduction in grain boundary energy with doping as well as …
Precipitate phase selection and grain boundary morphology in Cu-Ni-Si-Mn alloys: A machine-learning interatomic potential study
Korea Electrotechnology Research Institute (KERI)（韩国电工技术研究所）；Korea Institute of Materials Science (KIMS)（韩国材料科学研究所）；Seoul National University（首尔大学）；University of Science and Technology (UST)（科学技术联合大学院大学）；Korea Institute for Advanced Study（韩国高等研究院）
Complex morphologies and microstructures that emerge during materials growth and solidification are often determined by both equilibrium and kinetic properties of the interface and their crystalline anisotropies. However limited knowledge is available for the alloying and particularly the compositionally generated elastic effects on these interface characteristics. Here we systematically investigate such compositional effects on the interfacial properties of an alloy model system based on the phase-field-crystal analysis, including the solid-liquid interfacial free energy, kinetic coefficient,…
A set of Modified Embedded Atom Method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab-initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab-initio calculations,…
Impact of interstitial carbon on local lattice distortions in CoCrFeMnNi high-entropy alloys
Helmholtz-Zentrum Berlin für Materialien und Energie (HZB)（柏林亥姆霍兹材料能源中心）；Institute of Solid State Physics, University of Latvia（拉脱维亚大学固体物理研究所）；Department of Metallurgical and Materials Engineering, Indian Institute of Technology Patna（巴特那印度理工学院冶金与材料工程系）；Deutsches Elektronen-Synchrotron DESY（德国电子同步辐射中心）；Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität Bochum（鲁尔大学波鸿跨学科先进材料模拟中心）；Department of Computational Materials Design, Max-Planck-Institute for Sustainable Materials（马普可持续材料研究所计算材料设计系）；Institute for Materials Science, University of Stuttgart（斯图加特大学材料科学研究所）；Institute of Materials Physics, University of Münster（明斯特大学材料物理研究所）
A number of experimental and theoretical findings in age hardening alloys suggest that specific solute elements preferentially segregate to and reduce the energy of the interphase boundary (IB). This segregation mechanism can stabilize the precipitation microstructure against coarsening, allowing higher operating temperatures in structural applications. Herein, we present a phase field model of solute segregation to IBs that separate matrix and precipitate phases in binary alloys. The proposed modeling framework is capable of capturing bulk thermodynamics and interfacial free energies, while a…
