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Ti_(x)NbMoTaW系高熵合金性能的第一性原理计算 被引量:1
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作者 彭超 赵勇 +3 位作者 张芳 龙旭 林金保 常超 《材料导报》 EI CAS CSCD 北大核心 2024年第15期241-248,共8页
NbMoTaW合金是目前研究极广泛的难熔高熵合金之一,具有高熵合金高强度、高硬度、耐磨损的优异性能,但其韧性塑性较差,极大影响了其在工程中的应用。本研究在NbMoTaW合金中添加不同比例的Ti元素以提高该合金的塑韧性,通过相形成参数计算... NbMoTaW合金是目前研究极广泛的难熔高熵合金之一,具有高熵合金高强度、高硬度、耐磨损的优异性能,但其韧性塑性较差,极大影响了其在工程中的应用。本研究在NbMoTaW合金中添加不同比例的Ti元素以提高该合金的塑韧性,通过相形成参数计算确定了Ti_(x)NbMoTaW系合金的相结构为固溶体相,运用基于密度泛函理论的第一性原理方法计算合金晶格常数、基态能量、形成能及焓变值,分析了合金结构稳定性。通过计算合金不同Ti含量时弹性常数、弹性模量、B/G、泊松比ν、柯西压C_(12)-C_(44)等参数研究了合金弹性性质的变化规律。最后对电子态密度分析得知,合金体系成键共价性降低,金属键增强,弹性性质和态密度的结果表明添加Ti有助于该合金韧性的提高。此研究可为设计、改善难熔高熵合金性能提供一定设计思路和理论指导。 展开更多
关键词 难熔高熵合金 第一性原理计算 结构分析 力学性能 Ti_(x)nbmotaw
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A novel multilayer high temperature solar absorber coating based on high-entropy alloy NbMoTaW:Optical properties, thermal stability and corrosion properties
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作者 Dong-Mei Yu Cheng-Yu He +3 位作者 Shuai-Sheng Zhao Hui-Xia Guo Gang Liu Xiang-Hu Gao 《Journal of Materiomics》 SCIE EI 2021年第5期895-903,共9页
With the development of new materials and technology,high entropy alloy(HEA)nitride films have attracted much attention of researchers due to their excellent optical properties and mechanical properties.Herein,a novel... With the development of new materials and technology,high entropy alloy(HEA)nitride films have attracted much attention of researchers due to their excellent optical properties and mechanical properties.Herein,a novel SS/NbMoTaWN(HEAN)/NbMoTaWON(HEAON)/SiO_(2) coatings are prepared,which shows a high spectral selectivity of a/ε=0.944/0.12.The preparation and optimization of the coating are studied by combining experiments with ellipsometric program and CODE software.High temperature thermal stability test is performed in depth,which proves that the coating could bear 400℃ in air for 2 h,and 600℃for 2 h in vacuum.Long-term thermal stability researches indicate that the SSACs still keep good optical properties(a=0.902,ε=0.106)even after annealing at 600℃ for 100 h.The failure mechanism is analyzed by XRD and Raman spectra.In addition,neutral salt spray test is performed to investigate the anti-corrosion ability,which indicates the coating has a good optical performance after soaking in 3.5 wt%NaCl solution for 30 days.Obviously,this work provides a new strategy to construct solar absorber coatings based on NbMoTaW high entropy alloy. 展开更多
关键词 High-entropy alloy nbmotaw Solar absorbing coating Optical properties Thermal stability Corrosion behavior
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Component regulation and high-entropy engineering for enhanced antioxidant and high-temperature mechanical properties of protective films
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作者 Shan Wang Rui Zhang +4 位作者 Mengya Yuan Xinlei Gu Tao Zhou Mao Wen Kan Zhang 《Journal of Materiomics》 2025年第1期221-229,共9页
Transition metal nitrides(TMNs)have gained widespread application in protecting structural components due to their high strength and hardness.However,TMNs still have the challenge of structural instability and mechani... Transition metal nitrides(TMNs)have gained widespread application in protecting structural components due to their high strength and hardness.However,TMNs still have the challenge of structural instability and mechanical deterioration caused by oxidation under harsh high temperature conditions.Herein,we present a strategy combining component regulation with high-entropy engineering to develop an advanced high-temperature Al-containing high-entropy nitrides(HENs)material.To prevent the phase decomposition of AlN within the(NbMoTaWAl)N,theoretical simulations were employed to determine a critical atomic percent of 25.0%Al for maintaining the stability of the high-entropy structure.Ensuing experimental synthesis creates three NbeMoeTaeWeAleN films with varying Al content:a high-entropy film with 0.0%Al(HEN),a high-entropy film with 21.2%Al(HEN-Al),and an amorphous transition metal nitride film with 30.2%Al(a-TMN-Al),validating key high-entropy engineering benchmarks.It is found that the unique HEN-Al film exhibits excellent oxidation resistance and hightemperature hardness,attributed to the uniform distribution of Al atoms in the robust high-entropy structure,which creates conditions for forming a dense and continuous Al_(2)O_(3) barrier layer,effectively hindering the diffusion of oxygen into the film interior.This study provides new insights to develop a new generation of high-temperature protective materials. 展开更多
关键词 High-entropy nitrides (nbmotawAl)N Thermal stability Oxidation resistance HARDNESS
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