Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

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

Journal Article · · Materials
DOI:https://doi.org/10.3390/ma16020887· OSTI ID:2418157
 [1];  [2];  [3];  [4]
  1. Univ. of Missouri, Kansas City, MO (United States); University of Missouri Kansas City, Kansas City, MO (United States)
  2. Univ. of Missouri, Kansas City, MO (United States)
  3. Univ. of South Carolina, Columbia, SC (United States)
  4. Missouri State University, Springfield, MO (United States)
+ Show Author Affiliations
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.
Research Organization:
Missouri State University, Springfield, MO (United States)
Sponsoring Organization:
USDOE Office of Fossil Energy (FE)
Grant/Contract Number:
FE0031554
OSTI ID:
2418157
Journal Information:
Materials, Journal Name: Materials Journal Issue: 2 Vol. 16; ISSN 1996-1944
Publisher:
MDPICopyright Statement
Country of Publication:
United States
Language:
English

References (23)

Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes journal May 2004
Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle . journal January 1929
Alloy Design Strategies and Future Trends in High-Entropy Alloys journal October 2013
Crystal Plasticity Modeling of Void Growth on Grain Boundaries in Ni-Based Superalloys journal July 2019
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Microscopic theory of hardness and design of novel superhard crystals journal July 2012
Shear anisotropy: Tuning high temperature metal hexaborides from soft to extremely hard journal November 2017
First-principles calculation of lattice distortions in four single phase high entropy alloys with experimental validation journal November 2021
Microstructural development in equiatomic multicomponent alloys journal July 2004
A Data-driven Approach for qu Prediction of Laboratory Soil-cement Mixtures journal January 2016
Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys journal May 2020
Electronic Population Analysis on LCAO‐MO Molecular Wave Functions. IV. Bonding and Antibonding in LCAO and Valence‐Bond Theories journal December 1955
XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals journal August 1954
The Elastic Behaviour of a Crystalline Aggregate journal May 1952
The effect of deposition temperature on the intermixing and microstructure of Fe/Ni thin film journal December 2010
Electronic Structure Methods for Complex Materials book May 2012
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
First-Principles Calculation of Stress journal February 1983
Ab Initio Calculation of Elastic Constants of Ceramic Crystals journal October 2007
Lattice distortions in high-entropy alloys journal October 2018
Subtle Variations of the Electronic Structure and Mechanical Properties of High Entropy Alloys With 50% Carbon Composites journal November 2020
Correlation Factor Study of Small Punch Creep Test and Its Life Prediction journal September 2016

Figures / Tables (13)

Figure 1(p. 3)figure Figure 1
Table 1(p. 3)table Table 1
Table 2(p. 4)table Table 2
Figure 2(p. 5)figure Figure 2
Table 3(p. 5)table Table 3
Figure 3(p. 6)figure Figure 3
Figure 4(p. 6)figure Figure 4
Table 4(p. 6)table Table 4
Figure 5(p. 7)figure Figure 5
Figure 6(p. 8)figure Figure 6
Table-5(p. 8)table Table-5
Figure 7(p. 9)figure Figure 7
Figure 8(p. 9)figure Figure 8

Similar Records

First-principles calculation of lattice distortions in four single phase high entropy alloys with experimental validation
Journal Article · Tue Aug 24 20:00:00 EDT 2021 · Materials & Design · OSTI ID:1872865
Porosity modeling in a TiNbTaZrMo high-entropy alloy for biomedical applications
Journal Article · Wed Dec 13 19:00:00 EST 2023 · RSC Advances · OSTI ID:2281103
Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys
Journal Article · Tue May 05 20:00:00 EDT 2020 · npj Computational Materials · OSTI ID:1617778

Related Subjects

36 MATERIALS SCIENCE
Ni-based superalloys
electronic structure
high entropy alloys
interatomic bonding
mechanical properties
total bond order density