First-principles study of phase stability and elastic properties of binary Ti-xTM (TM = V,Cr,Nb,Mo) and ternary Ti-15TM-yAl alloys

Zhang, Shang-Zhou; Cui, Hao; Li, Ming-Man; Yu, Hui; Vitos, Levente; Yang, Rui; Hu, Qing‐Miao

doi:10.1016/j.matdes.2016.07.120

Cited by 43 publications

(13 citation statements)

References 25 publications

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“…The fast cooling, from a high temper ature where there is a presence of the β phase, produces α″ and ω [24], which were probably obtained during the water cooling, after the solubilization treatment. However, by having a large amount of niobium, we obtained a fraction of the β phase retained after the fast cooling, and possibly retention of the ω phase according to data in the literature [25,26]. Figure 1(b) suggests diverse β grains with diameters of about 70 and 100 µm.…”

Section: Resultsmentioning

confidence: 84%

Electrochemical stability of binary TiNb for biomedical applications

Leiva

Kuromoto

Claro

et al. 2017

Mater. Res. Express

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Section: Resultsmentioning

confidence: 84%

Electrochemical stability of binary TiNb for biomedical applications

Leiva

Kuromoto

Claro

et al. 2017

Mater. Res. Express

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“…Since the CPA is a single-site approximation, short-range order effects and local-lattice relaxation were not considered. The accuracy of the EMTO-CPA method for the elastic properties and planar fault energies of multi-component alloy systems was demonstrated in previous works [52,[63][64][65][66][67][68][69][70][71]].…”

Section: Electronic Structure Calculationsmentioning

confidence: 93%

Understanding the mechanical properties of reduced activation steels

Schönecker

et al. 2018

Materials & Design

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Reduced activation ferritic/martensitic (RAFM) steels are structural materials with potential application in Generation-IV fission and fusion reactors. We use density-functional theory to scrutinize the micro-mechanical properties of the main alloy phases of three RAFM steels based on the bodycentered cubic FeCrWVMn solid solution. We assess the lattice parameters and elastic properties of ferromagnetic α-Fe and Fe 91 Cr 9 , which are the main building blocks of the RAFM steels, and present a detailed analysis of the calculated alloying effects of V, Cr, Mn, and W on the mechanical properties of Fe 91 Cr 9 . The composition dependence of the elastic parameters is decomposed into electronic and volumetric contributions and studied for alloying levels that cover the typical intervals in RAFM steels. A linear superposition of the individual solute effects on the properties of Fe 91 Cr 9 is shown to provide an excellent approximation for the ab initio values obtained for the RAFM steels. The intrinsic ductility is evaluated through Rice's phenomenological theory using the surface and unstable stacking fault energies, and the predictions are contrasted with those obtained by empirical criteria. Alloying with V or W is found to enhance the ductility, whereas additional Cr or Mn turns the RAFM base alloys more brittle.capable of withstanding a high neutron fluence is one of the most critical challenges in fusion technology research. For instance, the estimated key irradiation parameters of the first wall in DEMO with a fusion power of 2-2.5 GW in operation include a neutron wall loading of < 2 MW/m 2 and a neutron fluence of 5-8 MW-y/m 2 , which would amount to an accumulated dose of 25-30 dpa per year in steels [1].Reduced activation ferritic/martensitic (RAFM) steels based on low-activation elements (e.g., Fe, V, Cr, Mn, Ta, W, Si, C) are currently one of the most promising structural materials for first wall and breeding-blanket applications in fusion reactors [2][3][4][5]. They were selected for the test blanket module for ITER [5][6][7][8] and are considered as a primary candidate structural material for DEMO [9,10]. RAFM steels are essentially modifications of the body-centered cubic (bcc), Fe-rich, Fe-Cr binary alloys and contain minor concentrations of low-activation elements, such as manganese to improve the abrasion and wear resistance as well as tensile properties [11], tungsten and vanadium to maintain a low activation level and to resist irradiation embrittlement [12,13]. The composition of the main alloying elements lies in the range (wt.%) Fe-(7.5-12)Cr-(1.0-2.2)W-(0.15-0.25)V-(0.05-0.6)Mn [14,15].Recent experimental progress has mainly focused on the fabrication, manufacturing, mechanical properties (precipitation behavior, fracture toughness, creep, fatigue, and thermal aging), effects of irradiation, and corrosion analysis of RAFM steels [14,[16][17][18][19][20]. Irradiation damage on the microstructure and mechanical properties, including irradiation hardening and embrittlement by neutrons and helium,...

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“…The random distribution of alloy atoms is described by CPA. , To ensure high accuracy of the results, we choose 19,000–27,000 uniformly distributed k points for elastic constants and 60,000–80,000 k points for DOS. The EMTO–CPA method has been successfully applied in studying elastic, mechanical properties, and phase transformation of Ti-based conventional alloys ,,− , and HEAs, ,, indicating that EMTO–CPA is a reliable method for designing complex alloys.…”

Section: Methodsmentioning

confidence: 99%

Alloying Effect on Elastic and Mechanical Properties of Refractory Medium-Entropy Alloys from First-Principles Calculations

Liu

Zhang

et al. 2023

J. Phys. Chem. C

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There is still a challenge to rapidly and accurately acquire the composition dependence of mechanical properties of multi-principal element alloys due to their huge composition space and complex electronic structures. Aiming to straightforwardly tune the mechanical properties through alloying, we systematically calculate the elastic and mechanical properties for four selected body-centered-cubic (bcc) Ti− Nb−M (M = Zr, Mo, Sn, Ta) refractory medium-entropy alloys (RMEAs) using a first-principles method. It is shown that the elastic stability of the bcc RMEAs can be significantly (weakly) improved with the increase in Nb, Mo, and Ta (Sn) content, but it is insensitive to Zr. The elastic stability, elastic modulus, hardness, and strength generally enhance, whereas Pugh's ratio and Zener anisotropy (A Z ) decrease with the increase in valence electron concentration. Additionally, there is a correlation between the magnitude of the A Z and the shape of the single-crystal Young's modulus (E [hkl] ). The largest (smallest) E [hkl] appears in the <111> (<100>) direction. Particularly, the most isotropic Ti 60 Nb 20 Mo 20 has the highest hardness and strength among all the Ti−Nb−M alloys. Moreover, the change of elastic properties induced by alloying is related to the change of density of states. This work sheds deep light on the design of high-performance Ti-based multi-principal element alloys.

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First-principles study of phase stability and elastic properties of binary Ti-xTM (TM = V,Cr,Nb,Mo) and ternary Ti-15TM-yAl alloys

Cited by 43 publications

References 25 publications

Electrochemical stability of binary TiNb for biomedical applications

Electrochemical stability of binary TiNb for biomedical applications

Understanding the mechanical properties of reduced activation steels

Alloying Effect on Elastic and Mechanical Properties of Refractory Medium-Entropy Alloys from First-Principles Calculations

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