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Phase field simulation of martensitic transformation in pre-strained nanocomposite shape memory alloys EI Scopus
期刊论文 | 2019 , 164 , 99-109 | Acta Materialia
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Abstract :

We show in this paper how strain engineering alters the fundamental characteristic of a martensitic transformation (MT) and gives it a new set of properties including large quasi-linear elastic strain response with nearly vanishing hysteresis and low elastic modulus. The work is motivated and inspired by a recent experimental study on elastic and inelastic (transformation) strain matching in a pre-strained nano-composite with Nb nanowires embedded in a NiTi shape memory alloy matrix. In particular, we demonstrate by computer simulation that dislocations at Nb/NiTi interfaces produced by the pre-straining are responsible for the unprecedented properties. Microstructural evolution captured in the simulations reveals that local stress fields associated with the dislocations regulate the nucleation and growth of martensite, turning the otherwise sharp, strong first-order transition into a continuous, high-order like transition. The simulations predict that the stress-strain hysteresis and modulus of the composite decrease with increasing amount of pre-strain, which agrees well with the experimental measurement. This study suggests a design strategy by introducing non-uniform stress fields for enhanced properties of shape memory alloys. © 2018 Acta Materialia Inc.

Keyword :

First order transitions Fundamental characteristics Martensitic phase transitions NiTi shape memory alloys Phase field models Phase-field simulation Strain glass Stress-strain hysteresis

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GB/T 7714 Wang, Dong , Liang, Qianglong , Zhao, Shuangshuang et al. Phase field simulation of martensitic transformation in pre-strained nanocomposite shape memory alloys [J]. | Acta Materialia , 2019 , 164 : 99-109 .
MLA Wang, Dong et al. "Phase field simulation of martensitic transformation in pre-strained nanocomposite shape memory alloys" . | Acta Materialia 164 (2019) : 99-109 .
APA Wang, Dong , Liang, Qianglong , Zhao, Shuangshuang , Zhao, Pengyang , Zhang, Tianlong , Cui, Lishan et al. Phase field simulation of martensitic transformation in pre-strained nanocomposite shape memory alloys . | Acta Materialia , 2019 , 164 , 99-109 .
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First-principles investigations of ω variant selection during athermal β→ω transformation of binary Ti-xMo alloy EI Scopus
期刊论文 | 2018 , 155 , 524-533 | Computational Materials Science
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Abstract :

Variant selection during solid–solid phase transformation in titanium alloys affects greatly the microstructure and mechanical properties of the alloys. Theoretical investigations of the variant selection were generally performed by using phase field simulation that considers solely the elastic coherency strain energy. In the present work, we develop a model to determine the variant selection directly from first-principles calculations. The source of the variant selection is considered to be the varying free energy gains (including both bulk and interface contributions) induced by the transformation from the parent phase to different variants of the product phase. This model is applied to investigate the effects of shear stress and alloy composition on ω variant selection during athermal β→ω transformation in binary Ti-xMo (x≤25 at.%) alloys. The random distribution of the atoms in the alloy is described by using virtual crystal approximation (VCA). We show that the tendency of variant selection becomes stronger with increasing shear stress. With increasing Mo concentration, the favorable ω variant transfers from one to another, except for the ω phase with very small particle size (e.g., radius R≤1 nm) where one variant is always selected. The critical Mo concentration for the transfer of the favorable ω variant approaches to 5 at.% with increasing size of the ω phase particles and remains almost unchanged against the shear stress. At the critical Mo concentration, the considered variants have equal free energy gains and there is no variant selection. This finding opens the possibility of controlling the variant selection and the associated microstructure by changing the composition of the alloys. © 2018 Elsevier B.V.

Keyword :

Coherency strain energy First-principles calculation First-principles investigations Microstructure and mechanical properties Solid-phase transformation Theoretical investigations Variant selection Virtual crystal approximation

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GB/T 7714 Zhu, Jia-Lin , Cao, Shuo , Wang, Yunzhi et al. First-principles investigations of ω variant selection during athermal β→ω transformation of binary Ti-xMo alloy [J]. | Computational Materials Science , 2018 , 155 : 524-533 .
MLA Zhu, Jia-Lin et al. "First-principles investigations of ω variant selection during athermal β→ω transformation of binary Ti-xMo alloy" . | Computational Materials Science 155 (2018) : 524-533 .
APA Zhu, Jia-Lin , Cao, Shuo , Wang, Yunzhi , Yang, Rui , Hu, Qing-Miao . First-principles investigations of ω variant selection during athermal β→ω transformation of binary Ti-xMo alloy . | Computational Materials Science , 2018 , 155 , 524-533 .
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Origin of the modulus anomaly over a wide temperature range of Mn0.70Fe0.25Cu0.05 alloy EI SCIE Scopus
期刊论文 | 2017 , 140 , 89-94 | COMPUTATIONAL MATERIALS SCIENCE | IF: 2.53
WoS CC Cited Count: 1
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Abstract :

To reveal the origin of modulus anomaly over a wide temperature range (about 240 K) observed in Mn0.70Fe0.25Cu0.05 alloy, a phase-field model considering antiferromagnetic (AF) transition with doping Fe was established, in which the average modulus is considered as a functional of order parameter. Simulation reveals that the pining effect by doping Fe leads to the increase of low spin non-collinear AF domain walls (LS), meanwhile, the LS domain walls gradually evolve to high spin collinear AF domains (HS) with lowering temperature, accompanying the growth of HS domains and the decrease of modulus, and vice versa. Such a dynamic antiferromagnetic domain size (DAFDZ) effect gives rise to modulus anomaly, while the proper volume ratio of LS and HS is a crucial factor for the wide temperature range of modulus anomaly. (C) 2017 Elsevier B.V. All rights reserved.

Keyword :

Modulus anomaly Antiferromagnetic transition Phase-field method

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GB/T 7714 Cui, Yanguang , Guo, Yunlong , Li, Yangxin et al. Origin of the modulus anomaly over a wide temperature range of Mn0.70Fe0.25Cu0.05 alloy [J]. | COMPUTATIONAL MATERIALS SCIENCE , 2017 , 140 : 89-94 .
MLA Cui, Yanguang et al. "Origin of the modulus anomaly over a wide temperature range of Mn0.70Fe0.25Cu0.05 alloy" . | COMPUTATIONAL MATERIALS SCIENCE 140 (2017) : 89-94 .
APA Cui, Yanguang , Guo, Yunlong , Li, Yangxin , Wan, Jianfeng , Zhang, Jihua , Rong, Yonghua et al. Origin of the modulus anomaly over a wide temperature range of Mn0.70Fe0.25Cu0.05 alloy . | COMPUTATIONAL MATERIALS SCIENCE , 2017 , 140 , 89-94 .
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Elastic anomalies in Fe-Cr alloys EI SCIE PubMed Scopus
期刊论文 | 2013 , 25 (19) | JOURNAL OF PHYSICS-CONDENSED MATTER | IF: 2.223
WoS CC Cited Count: 7
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Abstract :

Using ab initio alloy theory, we determine the elastic parameters of ferromagnetic and paramagnetic Fe1-cCrc (0 <= c <= 1) alloys in the body centered cubic crystallographic phase. Comparison with the experimental data demonstrates that the employed theoretical approach accurately describes the observed composition dependence of the polycrystalline elastic moduli. The predicted single-crystal elastic constants follow complex anomalous trends, which are shown to originate from the interplay between magnetic and chemical effects. The nonmonotonic composition dependence of the elastic parameters has marked implications on the micro-mechanical properties of ferrite stainless steels.

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GB/T 7714 Zhang, Hualei , Wang, Guisheng , Punkkinen, Marko P. J. et al. Elastic anomalies in Fe-Cr alloys [J]. | JOURNAL OF PHYSICS-CONDENSED MATTER , 2013 , 25 (19) .
MLA Zhang, Hualei et al. "Elastic anomalies in Fe-Cr alloys" . | JOURNAL OF PHYSICS-CONDENSED MATTER 25 . 19 (2013) .
APA Zhang, Hualei , Wang, Guisheng , Punkkinen, Marko P. J. , Hertzman, Staffan , Johansson, Boerje , Vitos, Levente . Elastic anomalies in Fe-Cr alloys . | JOURNAL OF PHYSICS-CONDENSED MATTER , 2013 , 25 (19) .
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Adhesion of the iron-chromium oxide interface from first-principles theory EI SCIE Scopus
期刊论文 | 2013 , 25 (49) | JOURNAL OF PHYSICS-CONDENSED MATTER | IF: 2.223
WoS CC Cited Count: 5
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Abstract :

We determine the interface energy and the work of separation of the Fe/Cr2O3 interface using first-principles density functional theory. Starting from different structures, we put forward a realistic interface model that is suitable to study the complex metal-oxide interaction. This model has the lowest formation energy and corresponds to an interface between Fe and oxygen terminated Cr2O3. The work of separation is calculated to be smaller than the intrinsic adhesion energy of pure Fe or Cr2O3, suggesting that stainless steel surfaces should preferentially break along the metal-oxide interface. The relative stabilities and magnetic interactions of the different interfaces are discussed. Next we introduce Cr atoms into the Fe matrix at different positions relative to the interface. We find that metallic Cr segregates very strongly to the (FeCr)/Cr2O3 interface, and increases the separation energy of the interface, making the adhesion of the oxide scale mechanically more stable. The Cr segregation is explained by the enthalpy of formation.

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GB/T 7714 Punkkinen, M. P. J. , Kokko, K. , Levamaki, H. et al. Adhesion of the iron-chromium oxide interface from first-principles theory [J]. | JOURNAL OF PHYSICS-CONDENSED MATTER , 2013 , 25 (49) .
MLA Punkkinen, M. P. J. et al. "Adhesion of the iron-chromium oxide interface from first-principles theory" . | JOURNAL OF PHYSICS-CONDENSED MATTER 25 . 49 (2013) .
APA Punkkinen, M. P. J. , Kokko, K. , Levamaki, H. , Ropo, M. , Lu, S. , Delczeg, L. et al. Adhesion of the iron-chromium oxide interface from first-principles theory . | JOURNAL OF PHYSICS-CONDENSED MATTER , 2013 , 25 (49) .
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Unique properties associated with normal martensitic transition and strain glass transition - A simulation study EI CPCI-S SCIE Scopus
会议论文 | 2013 , 577 , S102-S106 | 13th International Conference on Martensitic Transformations (ICOMAT) | IF: 2.726
WoS CC Cited Count: 1 SCOPUS Cited Count: 2
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The transition behavior and unique properties associated with normal martensitic transition and strain glass transition are investigated by computer simulations using the phase field method. The simulations are based on a physical model that assumes that point defects alter the thermodynamic stability of martensite and create local lattice distortion. The simulation results show that strain glass transition exhibits different properties from those found in normal martensitic transformations. These unique properties include diffuse scattering pattern, "smear" elastic modulus peak, disappearance of heat flow peak and non-ergodicity. These simulation predictions agree well with the experimental observations. (C) 2012 Elsevier B.V. All rights reserved.

Keyword :

Ferroelastic system Nanodomains Phase transformation Point defect Phase field

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GB/T 7714 Wang, Dong , Ni, Yan , Gao, Jinghui et al. Unique properties associated with normal martensitic transition and strain glass transition - A simulation study [C] . 2013 : S102-S106 .
MLA Wang, Dong et al. "Unique properties associated with normal martensitic transition and strain glass transition - A simulation study" . (2013) : S102-S106 .
APA Wang, Dong , Ni, Yan , Gao, Jinghui , Zhang, Zhen , Ren, Xiaobing , Wang, Yunzhi . Unique properties associated with normal martensitic transition and strain glass transition - A simulation study . (2013) : S102-S106 .
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Elastic parameters of paramagnetic iron-based alloys from first-principles calculations SCIE Scopus
期刊论文 | 2012 , 85 (5) | PHYSICAL REVIEW B | IF: 3.767
WoS CC Cited Count: 10
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The elastic properties of paramagnetic (PM) Fe1-xMx (M = Al, Si, V, Cr, Mn, Co, Ni, and Rh; 0 <= x <= 0.1) solid solutions in the body-centered-cubic (bcc) and face-centered-cubic (fcc) structures are investigated using the exact muffin-tin orbital density functional method in combination with the coherent-potential approximation and disordered local-magnetic-moment model. All impurities considered here enlarge or leave nearly constant the equilibrium volume of PM Fe but at the same time produce both positive and negative changes in the elastic parameters. Some of the alloying elements induce opposite effects on shear elastic parameters C' and C-44 of PM bcc and fcc Fe, which is discussed. With a few exceptions, we find that the alloying effects on PM bcc Fe are smaller than on PM fcc Fe. The trends in the tetragonal elastic constant C' show a general correlation with the trends obtained for the bcc-fcc lattice energy difference.

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GB/T 7714 Zhang, Hualei , Punkkinen, Marko P. J. , Johansson, Borje et al. Elastic parameters of paramagnetic iron-based alloys from first-principles calculations [J]. | PHYSICAL REVIEW B , 2012 , 85 (5) .
MLA Zhang, Hualei et al. "Elastic parameters of paramagnetic iron-based alloys from first-principles calculations" . | PHYSICAL REVIEW B 85 . 5 (2012) .
APA Zhang, Hualei , Punkkinen, Marko P. J. , Johansson, Borje , Vitos, Levente . Elastic parameters of paramagnetic iron-based alloys from first-principles calculations . | PHYSICAL REVIEW B , 2012 , 85 (5) .
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Modeling Abnormal Strain States in Ferroelastic Systems: The Role of Point Defects EI SCIE Scopus
期刊论文 | 2010 , 105 (20) | PHYSICAL REVIEW LETTERS | IF: 7.622
WoS CC Cited Count: 60
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Recent experiments have revealed a rich variety of strain states in doped ferroelastic systems. We study the origin of two abnormal strain states; precursory tweed and strain glass, and their relationship with the well-known austenite and martensite (the para- and ferroelastic states). A Landau free energy model is proposed, which assumes that point defects alter the global thermodynamic stability of martensite and create local lattice distortions that interact with the strain order parameters and break the symmetry of the Landau potential. Phase field simulations based on the model have predicted all the important signatures of a strain glass found in experiment. Moreover, the generic "phase diagram'' constructed from the simulation results shows clearly the relationships among all the strain states, which agrees well with experimental measurements.

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GB/T 7714 Wang, Dong , Wang, Yunzhi , Zhang, Zhen et al. Modeling Abnormal Strain States in Ferroelastic Systems: The Role of Point Defects [J]. | PHYSICAL REVIEW LETTERS , 2010 , 105 (20) .
MLA Wang, Dong et al. "Modeling Abnormal Strain States in Ferroelastic Systems: The Role of Point Defects" . | PHYSICAL REVIEW LETTERS 105 . 20 (2010) .
APA Wang, Dong , Wang, Yunzhi , Zhang, Zhen , Ren, Xiaobing . Modeling Abnormal Strain States in Ferroelastic Systems: The Role of Point Defects . | PHYSICAL REVIEW LETTERS , 2010 , 105 (20) .
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