First-principles investigation on mechanical behaviors of W–Cr/Ti binary alloys

Ma, Y.; Han, Quan-Fu; Zhou, Zhenyu; Liu, Yuelin

doi:10.1016/j.jnucmat.2015.10.018

Cited by 23 publications

(10 citation statements)

References 45 publications

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“…The mechanical properties, including the elastic constants, bulk modulus ( B ), shear modulus ( G ), Young’s modulus ( Y ), and Poisson’s ratio (ν), of the concerned crystals are carefully computed, which are summarized in Table . For comparison, the values of the elastic constants available from experiments are also listed in Table .…”

Section: Results and Discussionmentioning

confidence: 99%

Structures of WxNy Crystals and Their Intrinsic Properties: First-Principles Calculations

Kang¹,

He²,

Ding

et al. 2018

Crystal Growth & Design

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Recent experiments had shown that nitrogen (N) may react with the tungsten (W) atoms at the surface of W-based plasma facing materials (PFM) in a fusion reactor to form WN compounds. The formed WN compounds exhibit excellent performance in retention of deuterium, which is essentially correlated with the atomic structures of the WN compounds. Unfortunately, the structural features of WxNy crystals with different stoichiometric ratios are not systematically made clear. In this paper, we report our systematic study on WxNy structures (x = 1–6, y = 1–6) based on density functional theory (DFT) combined with a particle-swarm optimization (PSO) technique. The lowest-energy WxNy structures (x = 1–6, y = 1–6) are proposed. It is found that the concerned WN compounds characterize metallic feature, except for W1N2 which is a semiconductor. Meanwhile, the evolution of the mechanical properties of the compounds on the N-to-W ratio for WxNy structures is investigated. It reveals that the good mechanical properties of a compound is associated with the presence of covalence bonds besides the common existence of ionic and/or metallic bonds in the compound.

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Section: Results and Discussionmentioning

confidence: 99%

Structures of WxNy Crystals and Their Intrinsic Properties: First-Principles Calculations

Kang¹,

He²,

Ding

et al. 2018

Crystal Growth & Design

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“…Therefore, extensive research is being done to explore new W alloys with suitable properties 8 , 41 – 46 . For example, several W-based binary alloys, including W-Re 42 , 47 – 49 , W-Ta 50 , 51 , W-V 44 , 52 , W-Ti 53 – 55 , W-Mo 56 , 57 and W-Cr 55 , 58 , 59 have been studied. Significantly improved engineering characteristics of these alloys, as compared to those of pure tungsten, have also been explored 44 , 47 , 48 , 50 , 53 , 54 , 56 , 58 ,.…”

Section: Introductionmentioning

confidence: 99%

Powder Metallurgy Processing of a WxTaTiVCr High-Entropy Alloy and Its Derivative Alloys for Fusion Material Applications

Waseem

Ryu

2017

Sci Rep

139

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The WxTaTiVCr high-entropy alloy with 32at.% of tungsten (W) and its derivative alloys with 42 to 90at.% of W with in-situ TiC were prepared via the mixing of elemental W, Ta, Ti, V and Cr powders followed by spark plasma sintering for the development of reduced-activation alloys for fusion plasma-facing materials. Characterization of the sintered samples revealed a BCC lattice and a multi-phase structure. The selected-area diffraction patterns confirmed the formation of TiC in the high-entropy alloy and its derivative alloys. It revealed the development of C15 (cubic) Laves phases as well in alloys with 71 to 90at.% W. A mechanical examination of the samples revealed a more than twofold improvement in the hardness and strength due to solid-solution strengthening and dispersion strengthening. This study explored the potential of powder metallurgy processing for the fabrication of a high-entropy alloy and other derived compositions with enhanced hardness and strength.

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“…Once both γ s and γ us are calculated in terms of the chemical composition and the irradiation time, the ductility parameter D is obtained by substituting these terms into equation (12). We present results for the two slip systems of interest in figure 8, where the linear dependency with irradiation time is clearly distinguished.…”

Section: Dislocation-based Ductility Parameter Of Transmuted Tungstenmentioning

confidence: 99%

“…In the elastic region, these first-principles calculations (also called ab initio calculations) have been broadly employed to study the elastic constants and the elastic properties of pure crystals and multiple alloys, starting in the 1970s and, particularly, in recent times [7][8][9][10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Using first-principles calculations to predict the mechanical properties of transmuting tungsten under first wall fusion power-plant conditions

Qian¹,

Gilbert²,

Dézerald³

et al. 2021

J. Phys.: Condens. Matter

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Tungsten and tungsten alloys are being considered as leading candidates for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for the design of magnetic and inertial fusion energy reactors are its high melting point, high thermal conductivity, low sputtering yield and low long-term disposal radioactive footprint. Yet, despite these relevant features, tungsten also presents a very low fracture toughness, mostly associated with inter-granular failure and bulk plasticity, that limits its applications. Significant neutron-induced transmutation happens in these tungsten components during nuclear fusion reactions, creating transmutant elements including Re, Os and Ta. Density functional theory (DFT) calculations that allow the calculation of defect and solute energetics are critical to better understand the behavior and evolution of tungsten-based materials in a fusion energy environment. In this study, we present a novel computational approach to perform DFT calculations on transmuting materials. In particular, we predict elastic and plastic mechanical properties (such as bulk modulus, shear modulus, ductility parameter, etc) on a variety of W-X compositions that result when pure tungsten is exposed to the EU-DEMO fusion first wall conditions for ten years.

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First-principles investigation on mechanical behaviors of W–Cr/Ti binary alloys

Cited by 23 publications

References 45 publications

Structures of WxNy Crystals and Their Intrinsic Properties: First-Principles Calculations

Structures of WxNy Crystals and Their Intrinsic Properties: First-Principles Calculations

Powder Metallurgy Processing of a WxTaTiVCr High-Entropy Alloy and Its Derivative Alloys for Fusion Material Applications

Using first-principles calculations to predict the mechanical properties of transmuting tungsten under first wall fusion power-plant conditions

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