Engineering Papers⌕ Search

Engineering topics

Zhou, Caizhi

Publications and source records attributed to Zhou, Caizhi.

18 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Ab Initio Simulation of Structure and Properties in Ni-Based Superalloys: Haynes282 and Inconel740

The electronic structure, interatomic bonding, and mechanical properties of two supercell models of Ni-based superalloys are calculated using ab initio density functional theory methods. The alloys, Haynes282 and Inconel740, are face-centered cubic lattices with 864 atoms and eleven elements. These multi-component alloys have very complex electronic structure, bonding and partial-charge distributions depending on the composition and strength of the local bonding environment. We employ the novel concept of total bond order density (TBOD) and its partial components (PBOD) to ascertain the internal cohesion that controls the intricate balance between the propensity of metallic bonding between Ni, Cr and Co, and the strong bonds with C and Al. We find Inconel740 has slightly stronger mechanical properties than Haynes282. Both Inconel740 and Haynes282 show ductile natures based on Poisson’s ratio. Poisson’s ratio shows marginal correlation with the TBOD. Comparison with more conventional high entropy alloys with equal components are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Multi-modal Approach to Modeling Creep Deformation in Nickel-base Superalloy

This study developed the multi-modal modeling approaches to elucidate the physical and overall mechanical properties of two complex alloy systems of Ni-based Superalloys, namely Haynes 282 and Inconel 740. The overall strategies employed systematically in different scales of modeling are based on the common structural framework of the multi phases that made up the Ni-based Superalloys, namely the matrix phase of the Gamma ($\gamma$) phase which is embedded with ordered Gamma prime ($\gamma$’) precipitates and decorated with the dispersions of mostly carbide precipitates. With this in mind, we had set up the modeling platforms to incorporate a wide range of scales, starting from electronic structures to the continuum level via the crystal plasticity model.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2019

Electronic structure and mechanical properties of crystalline precipitate phases M 23 C 6 (M=Cr, W, Mo, Fe) in Ni-based superalloys

The presence of precipitate phases M 23 C 6 (M=Cr, Fe, Mo, or W) plays a significant role in the mechanical strength of Ni-based superalloys. The crystal structure of these complex carbides consists of 116 atoms in the cubic cell of an fcc lattice. Here we report the investigation of the electronic structure, interatomic bonding and mechanical properties for four binary phases of M 23 C 6 , and M 23 N 6 , and six ternary phases of M1 23–x M2 x C 6 . Based on the results of our comprehensive calculations and the evaluation of a quantum mechanical metric called the total bond order density (TBOD), we conclude that Fe tends to make the intermetallic structure less stable whereas W makes the crystal more compressible. We trace the root of these observations to the size of the metal ions and the complex interatomic bonding between C atoms and the metal d electrons. In addition, we correlate the TBOD with calculated mechanical properties leading to confirmation that Cr 23 C 6 is the most stable precipitate phase with superior overall physical properties. On the other hand, replacing C with N in these crystals does not result in discernable differences in their properties. Furthermore, our detailed investigation sheds much light on the use of carbides precipitates as a stabilization strategy for Ni-based superalloys.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Unusual size effects from tilted twin boundaries in nano-twinned metals

Tilted twin boundaries (TBs), whose plane normals are rotated at an angle from the parent grain axis, naturally occur in columnar-grained, nano-twinned (NT) metals. Here, using a combination of atomistic simulations and analytical modeling, we reveal that NT metals with the ideal, non-tilted TBs exhibit continuously increasing strength with decreasing twin thickness, and hence, no inverse twin thickness size effect on strength. In contrast, NT metals with tilted TBs exhibit an inverse size effect, and the critical twin thickness, below which strength decreases, increases as the TB-tilt angle increases. The analysis also identifies a critical value of TB tilt, for which strength becomes independent of twin thickness and is the weakest. The transition arises from a change in dislocation activity prevailing mostly on planes inclined to TBs to planes parallel to the TBs. Overall, these findings reveal a profound influence of TB tilt angle that could redirect the analysis and engineering of nano-twin structures.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Crystal Plasticity Modeling of Void Growth on Grain Boundaries in Ni-Based Superalloys

In this study, we explore the effect of misorientation angles of crystal orientations between two grains along the grain boundary (GB) on void growth behavior in polycrystalline Ni-based superalloys by using a crystal plasticity finite element method. Quantitative analysis is conducted to study the coupled roles of the crystal orientation and stress triaxiality in void growth in bicrystals. Based on our simulation results, we find that, as the main loading axis perpendicular to the GB, voids grow more slowly on tilt GBs in bicrystals than those in single and bicrystal samples with twist GBs, while the void growth in single- and bicrystal samples with twist GBs exhibited almost the same rate and increased with the stress triaxiality levels. The interaction between two crystals bonded with the GB activates the effective Schmid factors in each crystal, which results in asymmetric distribution of the equivalent plastic strain around the void and induces distinct irregularly shaped voids during deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Coupled crystal orientation-size effects on the strength of nano crystals

We study the combined effects of grain size and texture on the strength of nanocrystalline copper (Cu) and nickel (Ni) using a crystal-plasticity based mechanics model. Within the model, slip occurs in discrete slip events exclusively by individual dislocations emitted statistically from the grain boundaries. We show that a Hall-Petch relationship emerges in both initially texture and non-textured materials and our values are in agreement with experimental measurements from numerous studies. We find that the Hall-Petch slope increases with texture strength, indicating that preferred orientations intensify the enhancements in strength that accompany grain size reductions. These findings reveal that texture is too influential to be neglected when analyzing and engineering grain size effects for increasing nanomaterial strength.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Dynamic phases, pinning, and pattern formation for driven dislocation assemblies

We examine driven dislocation assemblies and show that they can exhibit a set of dynamical phases remarkably similar to those of driven systems with quenched disorder such as vortices in superconductors, magnetic domain walls, and charge density wave materials. These phases include pinned-jammed, fluctuating, and dynamically ordered states, and each produces distinct dislocation patterns as well as specific features in the noise fluctuations and transport properties. Lastly, our work suggests that many of the results established for systems with quenched disorder undergoing plastic depinning transitions can be applied to dislocation systems, providing a new approach for understanding pattern formation and dynamics in these systems.

36 MATERIALS SCIENCE↗