Experimental and DFT characterization of interphase boundaries in titanium and the implications for ω-assisted α phase precipitation

Li, Dongdong; Wan, Weifeng; Zhu, Lvqi; Jiang, Yong; Shao, Shouqi; Yang, Gaojing; Liu, Huiqun; Yi, Danqing; Cao, Shuo; Hu, Qing-Miao

doi:10.1016/j.actamat.2018.03.056

Cited by 35 publications

(3 citation statements)

References 34 publications

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“…[ 45,46 ] For heterogeneous nucleation, the catalytic potency of an ω/β interface also depends on the size, shape, and coherency state of the ω particle [ 56–58 ] as well as the energetics of the ω/β interface. [ 59 ]…”

Section: Design Of Novel Metastable β‐Ti Alloys Through Nonconventional Phase Transformation Pathwaysmentioning

confidence: 99%

“…The model inputs such as grain boundary energy and interfacial energies can be computed using atomistic‐scale simulations such as molecular dynamics simulation [ 121 ] and first‐principles density functional theory calculations. [ 59 ] These fundamental properties of critical nuclei will then be inputs to the coarse‐grained phase‐field models [ 122 ] that will be used to simulate the nucleation and growth of α precipitates at an arbitrary existing concentration and structural nonuniformities as well as GBs.…”

Section: Perspectivesmentioning

confidence: 99%

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Recent Advances in the Design of Novel β‐Titanium Alloys Using Integrated Theory, Computer Simulation, and Advanced Characterization

Shi

Gao

et al. 2021

Adv Eng Mater

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Metastable β‐titanium (β‐Ti) alloys, because of their combination of high specific strength, superior corrosion resistance, and excellent biocompatibility, have found increasingly widespread application in aerospace, automobile, biomedical, and chemical industries. Many different pathways, available for phase transformation and deformation between a high‐temperature β and a low‐temperature α phase, provide ample opportunities to engineer the desired microstructure through thermal mechanical processing for optimal properties targeting specific applications. Based on an integrated approach (theory, crystallography, multiscale modeling, and advanced characterization), recent studies have obtained fundamental insights in both designing strategies by exploring a variety of nonconventional solid‐state phase transformation and deformation pathways, including 1) pseudospinodal decomposition; 2) precursory ω‐phase‐assisted α precipitation with a wide range of tunable size scales and number densities; and 3) abnormal high‐index deformation twinning modes. Herein, the revolutionary new concepts for alloy development and deployment and the underlying physical mechanisms are reviewed in detail. Perspectives on the future research directions in the development of metastable β‐Ti alloys are also offered. The mechanisms and alloy design concepts as well as the advantage of using state‐of‐the‐art computational and characterization tools in a correlative manner for alloy design are applicable to a wide range of metallic materials beyond Ti alloys.

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Section: Design Of Novel Metastable β‐Ti Alloys Through Nonconventional Phase Transformation Pathwaysmentioning

confidence: 99%

Section: Perspectivesmentioning

confidence: 99%

Recent Advances in the Design of Novel β‐Titanium Alloys Using Integrated Theory, Computer Simulation, and Advanced Characterization

Shi

Gao

et al. 2021

Adv Eng Mater

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“…where v is volume of the new phase, ∆G v is the free energy change per unit volume between the new and the parent phases, and ΣSγ accounts for all interface energy contributions. In Equation ( 3), the strain energy can be incorporated into the interface energy owing to interface commensuration [46]. As the schematic shown in Figure 6a, the total driving energy for the nucleation scenario of α" at {332} 113 β TB can be expressed as:…”

Section: The Nucleation and Structure Evolution Of Martensite From Kinetic Calculationsmentioning

confidence: 99%

The Nucleation and the Intrinsic Microstructure Evolution of Martensite from 332 〈 113 〉 β Twin Boundary in β Titanium: First-Principles Calculations

Chen

Wang

2019

Metals

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A clear understanding on the inter-evolution behaviors between 332113β twinning and stress-induced martensite (SIM) α″ in β-Ti alloys is vital for improving its strength and ductility concurrently. As the preliminary step to better understand these complex behaviors, the nucleation and the intrinsic microstructure evolution of martensite α″ from 332113β twin boundary (TB) were investigated in pure β-Ti at atomic scale using first-principles calculations in this work. We found the α″ precipitation prefers to nucleate and grow at 332113β TB, with the transformation of 332113β TB→130310α” TB. During this process, α″ precipitation firstly nucleates at 332113β TB and, subsequently, it grows inwards toward the grain interiors. This easy transition may stem from the strong crystallographic correspondence between 332113β and 130310α” TBs, and the region close to the 332113β TB presents the characteristics of intermediate structure between β and α″ phases. Kinetics calculations indicate the α″ phase barrierlessly nucleates at 332113β TB rather than in grain interior, where there is higher critical driving energy. Our calculations provide a unique perspective on the “intrinsic” microstructure evolution of martensite α″ from 332113β TB, which may deepen our understanding on the precipitation of martensite α″ and the inter-evolution behaviors between 332113β twinning and martensite α″ in β-Ti alloys at atomic scale.

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β to ω transformation strain associated with the precipitation of α phase in a metastable β titanium alloy

Dong

Kou

et al. 2020

J Mater Sci

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Experimental and DFT characterization of interphase boundaries in titanium and the implications for ω-assisted α phase precipitation

Cited by 35 publications

References 34 publications

Recent Advances in the Design of Novel β‐Titanium Alloys Using Integrated Theory, Computer Simulation, and Advanced Characterization

Recent Advances in the Design of Novel β‐Titanium Alloys Using Integrated Theory, Computer Simulation, and Advanced Characterization

The Nucleation and the Intrinsic Microstructure Evolution of Martensite from 332 〈 113 〉 β Twin Boundary in β Titanium: First-Principles Calculations

β to ω transformation strain associated with the precipitation of α phase in a metastable β titanium alloy

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