Defects in Austenitic Steels and Hard Metals - A DFT-based Study

Time: Fri 2020-06-05 10.00

Location:, Stockholm (English)

Subject area: Materials Science and Engineering

Doctoral student: Ruiwen Xie , Tillämpad materialfysik, Applied Materials Physics

Opponent: Professor Ilja Turek,

Supervisor: Professor Levente Vitos, Tillämpad materialfysik


Materials are never 100% pure due to the limitation of purification method or manufacturing process. Nor are they perfect, especially under deformation. The present work aims to explore different roles played by the defects in austenitic steels and hard metals.

The first focus is iron-manganese (Fe-Mn) based twinning induced plasticity(TWIP) steels which are a category of austenitic materials showing a good combination of high strength and ductility. The planar fault is fundamental for the TWIP mechanism. First, the γ-surface of pure γ-Fe (fcc-Fe) is calculated for different magnetic states. Next, the effects of alloying elements, including Mn,interstitial carbon (C) and nitrogen (N), are addressed. The γ-surface includes several prominent stacking fault energies that are fundamental for, e.g, predicting critical twinning stress and twinnability. The present work compares the γ-surface obtained at different magnetic states, including nonmagnetic (NM), paramagnetic(PM), antiferromagnetic single-layer (AFMI) and double-layer (AFMD) states. The local magnetism significantly influences the γ-surface. In addition, the existing antiferromagnetic (AFM) order results in two different deformation paths inγ-Fe, leading to the generations of superlattice intrinsic stacking fault (SISF) and complex stacking fault (CSF), respectively. The intrinsic stacking fault energy corresponding to SISF is relatively low while its corresponding unstable stacking fault energy is relatively high. The magnetic structures are investigated in the unstable stacking fault and the intrinsic stacking fault configurations via Monte Carlo (MC) simulations. The MC results show that only SISF configuration is favourable, and the two distinctive unstable stacking fault configurations may coexist.

The Mn effect on the γ-surface of γ-Fe is studied at AFMI state and the crystal tetragonality is considered. The comparison with experimentally measured stacking fault energy (SFE) dependence on Mn composition shows that the AFMI results reproduce better the experimental trend in high-Mn Fe-Mn alloys than the PM results. Further, the interstitial alloying effects of C and N on the γ-surface of γ-Fe are investigated and no remarkable difference is observed betweenthe C and N impacts. The interaction between dislocation and interstitial atoms, which is fundamental to understand the phenomenon like dynamic strain ageing (DSA), is studied using the generalized stacking fault as an approximation of the partial dislocation core. The minimum migration energy path (MEP) and migration energy surface (MES) of C in the dislocation core of AFMD γ-Fe are calculated. In contrast to the common assumption that the interstitial atoms are stationary during the passage of fast-moving dislocations, the present work suggests that a pair of dislocation partials are capable of moving C atoms forward on the slip plane by one full Burgers vector. Moreover, at the stacking fault ribbon and especially near the dislocation core, the in-plane diffusion energy barriers of C are significantly reduced compared to that in the bulk, rendering a fast diffusion channel for C. The proposed mechanisms for C transport and diffusion are not decided by local magnetic order and can be used to explain the strain rate dependent formation kinetics of twinning or hexagonal close-packed (hcp) martensite in C-alloyed TWIP steels or high entropy alloys. Similarly, the ab initio results show that the diffusion energy barrier of N in the dislocation core is approximately 14.9% of that in the bulk. According to experimental observations, carbon promotes while N suppresses the DSA. However, the different C and N effects on the DSA cannot be understood from current thermodynamic investigations.

The defects in the binder phase of hard metals (cemented carbides) are another important topic in this thesis. The interstitial tungsten (W) and C defects in hard metals come from the sintering process during industrial manufacturing. The cemented carbides are composite materials made of tungsten carbide (WC) grains glued together by a binder phase. Typically, the binder phase consists of ductile cobalt (Co) and some amount of dissolved W and C. The measurement ofthe magnetic saturation is one method employed for quality control of cemented carbides. Despite the great success of Co, a substitute of Co is needed due to its rising price and health threats. The substitution of a material in production processes can be complex. Ideally, manufacturing processes and quality controls should be used as usual or at least new ones have to be devised in a simpleway. The present work selects 85Ni-15Fe (85 at.% of Ni and 15 at.% of Fe) to demonstrate the relation between the magnetic saturation and the components of the binder phase of cemented carbides using ab initio method, which providesa non-destructive quality control method in cemented carbides.