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氢在CoNiV中熵合金中溶解和扩散的第一性原理研究
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作者 李杰 王海燕 +2 位作者 邢磊 于洋 高雪云 《材料导报》 北大核心 2026年第3期220-224,共5页
通过第一性原理计算研究了H原子在FCC-CoNiV中的占位倾向,以及溶解后对合金力学性能的影响。结果表明,H原子的稳定占位为八面体间隙,H原子溶入对CoNiV弹性常数和体积模量的影响较小。基于H的八面体间隙稳定占位计算了H在CoNiV中最近邻... 通过第一性原理计算研究了H原子在FCC-CoNiV中的占位倾向,以及溶解后对合金力学性能的影响。结果表明,H原子的稳定占位为八面体间隙,H原子溶入对CoNiV弹性常数和体积模量的影响较小。基于H的八面体间隙稳定占位计算了H在CoNiV中最近邻八面体间隙位置间跃迁的最小能量路径,并对跃迁过程中体系的差分电荷密度和态密度进行分析。 展开更多
关键词 coniv 扩散 弹性模量 第一性原理
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Hot Deformation Behavior of CoNiV Medium-Entropy Alloy:Constitutive Model,Convolutional Neural Network,Hot Processing Map,and Microstructure Evolution
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作者 Biao Zhang Yuntian Du +6 位作者 Huishuang Jia Yuanyi Zhou Liguang Wang Minghe Zhang Yunli Feng Weimin Gao Ning Xu 《Acta Metallurgica Sinica(English Letters)》 2025年第8期1275-1292,共18页
This study systematically investigates the hot deformation behavior and microstructural evolution of CoNiV medium-entropy alloy(MEA)in the temperature range of 950-1100℃ and strain rates of 0.001-1 s^(-1).The Arrheni... This study systematically investigates the hot deformation behavior and microstructural evolution of CoNiV medium-entropy alloy(MEA)in the temperature range of 950-1100℃ and strain rates of 0.001-1 s^(-1).The Arrhenius model and machine learning model were developed to forecast flow stresses at various conditions.The predictive capability of both models was assessed using the coefficients of determination(R^(2)),average absolute relative error(AARE),and root mean square error(RMSE).The findings show that the osprey optimization algorithm convolutional neural network(OOA-CNN)model outperforms the Arrhenius model,achieving a high R^(2) value of 0.99959 and lower AARE and RMSE values.The flow stress that the OOA-CNN model predicted was used to generate power dissipation maps and instability maps under different strains.Finally,combining the processing map and microstructure characterization,the ideal processing domain was identified as 1100℃ at strain rates of 0.01-0.1 s^(-1).This study provided key insights into optimizing the hot working process of CoNiV MEA. 展开更多
关键词 Hot deformation Arrhenius model Machine learning coniv MEA Hot processing map
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Revealing atomic strengthening mechanism in CoNiV medium-entropy alloy via machine learning-guided simulations
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作者 Wenyue Li Xiongjun Liu +10 位作者 Leqing Liu Qing Du Deye Lin Xin Chen Dong He Shudao Wang Yuan Wu Hui Wang Suihe Jiang Xiaobin Zhang Zhaoping Lu 《Journal of Materials Science & Technology》 2025年第35期66-77,共12页
High/medium entropy alloys(H/MEAs)have shown unique strengthening behavior and mechanical prop-erties because of the presence of massive local chemical orderings.Nevertheless,dynamic interactions between chemical shor... High/medium entropy alloys(H/MEAs)have shown unique strengthening behavior and mechanical prop-erties because of the presence of massive local chemical orderings.Nevertheless,dynamic interactions between chemical short-range orders(CSROs)and dislocations,and the underlying atomic strengthening mechanism remain elusive.In this work,we first developed a novel machine learning-embedded atom method(ML-EAM)potential of the CoNiV system,trained on a comprehensive first-principles dataset,which enables accurate and efficient modeling of CSRO formation and dislocation dynamics.Then,we in-vestigated the strengthening mechanisms of CSROs in CoNiV MEA through machine learning-augmented molecular dynamics(MD)simulations.Hybrid MD/Monte Carlo simulations reveal that CSRO domains possess an L1_(2)(NiCo)_(3) V structure,whose size increases with lowering annealing temperatures.These domains significantly enhance strength by impeding dislocation motion through complex energy path-ways,increasing depinning forces,and reducing mobility.Moreover,the MD simulations combined with theoretical analysis elucidate the competition between CSRO-assisted strengthening(via antiphase bound-ary formation)and solid solution weakening(via reduced atomic misfit volume).Phonon-drag effects are also amplified by CSROs,further resisting dislocation glide.Our results demonstrate that L1_(2)-CSROs strengthen CoNiV MEA primarily through antiphase boundary and phonon-drag contributions,providing new insights for designing high-performance multi-principal-element alloys via tailoring CSROs. 展开更多
关键词 coniv medium-entropy alloy Chemical short-range order Dislocation motion Lattice distortion Machine-learning potential
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B微合金化对CoNiV中熵合金微观组织和力学性能的影响及其机理 被引量:2
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作者 南勇 关旭 +4 位作者 闫海乐 唐帅 贾楠 赵骧 左良 《金属学报》 SCIE EI CAS CSCD 北大核心 2024年第12期1647-1655,共9页
B微合金化可显著改善金属材料的力学性能,但是其对CoNiV合金的影响仍不清楚。本工作系统研究了(CoNiV)100-xBx(x=0、0.1和0.2,原子分数,%)合金静态拉伸力学性能以及形变前后晶体结构、微观组织及微观硬度特征,揭示了微量B元素掺杂对CoNi... B微合金化可显著改善金属材料的力学性能,但是其对CoNiV合金的影响仍不清楚。本工作系统研究了(CoNiV)100-xBx(x=0、0.1和0.2,原子分数,%)合金静态拉伸力学性能以及形变前后晶体结构、微观组织及微观硬度特征,揭示了微量B元素掺杂对CoNiV合金微观组织和力学性能的影响规律及作用机制。结果表明,微量B元素掺杂可以同步提升CoNiV合金的强度和塑性。0.2%B掺杂可使CoNiV合金屈服强度、极限抗拉强度和断裂延伸率分别提升12%、10%和30%。微量B元素掺杂对CoNiV合金的晶体结构、晶粒尺寸与分布、晶体学取向及塑性变形机制影响较小。(CoNiV)99.8B0.2合金室温下晶体结构仍旧为fcc结构,静态拉伸过程塑性变形机制仍为位错滑移,无应力诱发马氏体相变和形变孪生现象。纳米压痕测试结果表明,微量B元素掺杂可显著提升CoNiV合金晶界/孪晶界硬度,证实了B元素在CoNiV合金中的晶界强化作用。晶界/孪晶界强度的提升,一方面可增加位错穿过阻力,另一方面能够增加其阻碍裂纹扩展的能力,这是B掺杂使CoNiV合金强度和塑性同时提升的根源。另外,固溶到基体中的B元素也对位错运动起到一定钉扎作用,有利于合金强度的提升。 展开更多
关键词 中熵合金 coniv B掺杂 晶界强化 力学性能 强韧化
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