基于机器学习的面心立方高熵合金弹性性能预测（英文）

提出预测面心立方高熵合金弹性性能的机器学习模型。数据集来源于第一性原理计算得到的186组样本。测试集体积模量(B)和剪切模量(G)预测值的拟合优度(R²)分别达到0.81和0.84。根据机器学习结果，Co Ni CuMoW在等主元高熵合金(G/B≤0.57)中具有最高的B、G和弹性模量(Y)和良好的塑性。第一性原理计算结果表明，当W含量增加时，(CoNiCuMo)_1-xW_x合金的弹性各向异性提高，且塑性下降。差分电荷密度分析结果表明，W—W和W—Mo键存在明显的电荷聚集，表明W原子与邻近原子间存在共价键作用。     

Al对AlxMo0.5NbTiVSi0.2高熵合金组织和性能影响

采用真空电弧熔炼工艺制备了不同Al含量的Al_xMo_0.5NbTiVSi_0.2(x=0.5,0.8,1.0,摩尔比)难熔高熵合金。研究了合金的相组成、微观组织、密度和力学性能。结果表明,Al_xMo_0.5NbTiVSi_0.2高熵合金的微观组织为典型的树枝晶结构,均由BCC固溶体相和M₅Si₃金属间化合物相组成。Al含量的增加并未使得合金的相组成发生改变。合金BCC基体相富集Al、Mo和V元素,M₅Si₃相富集Ti和Si元素,Nb元素在两相中分布较为均匀。随Al含量增加,合金的密度从6.18 g/cm³降至5.86 g/cm³,硬度提升了13.7%,压缩屈服强度增加约332 MPa,增幅达到37%,抗压强度从1 073 MPa提高到1 457 MPa,断裂应变从13.6%增加到14.4%。合金力学性能的提升主要是通过固溶强化、细晶强...     

难熔高熵合金的强韧化途径与调控机理

在众多高熵合金中,由5种或5种以上的难熔金属元素,按照等原子比或者近等原子比混合形成的难熔高熵合金,凭借稳定的相结构和优异的高温性能,在高温材料领域具有广阔的应用前景。本文从难熔高熵合金的研究现状出发,综述典型难熔高熵合金的微观组织和相组成、室温和高温力学性能、强韧化机理与力学性能调控,并对未来难熔高熵合金的研究开发进行展望。首先,将难熔高熵合金按照组成相进行分类,分析了难熔高熵合金的微观组织和相组成,然后总结了难熔高熵合金的室温和高温力学性能与强韧化机理,并讨论了3种不同的强韧化方案,即化学成分调控、工艺调控和相结构调控。最后对未来难熔高熵合金的发展进行了展望,并对其未来重点研究方向提出了如下建议：借助计算机等技术,模拟与计算材料的性能与形成相,构建难熔高熵合金的研究平台与数据库;借助组合实验方法,加快筛选新的难熔高熵合金;掌握自上而下和自下而上的实验方法,探究性能优异的新型难熔高熵合金体系。     

医用低模量Ti-Mo-Sn合金的第一性原理计算（英文）

采用基于密度泛函理论的第一性原理计算方法,研究了Mo含量对Ti-xMo-Sn(x=1～5)合金相稳定性、弹性性质及其电子结构的影响,采用Voigt-Reuss-Hill近似方法估算了体系的多晶弹性模量,提出了低模量Ti-Mo-Sn合金的价电子准则,为医用钛合金的设计提供了理论基础。结果表明:Mo元素合金化能明显提高Ti-xMo-Sn合金的β相稳定性,所有合金都满足力学稳定性要求,随Mo元素含量增加,合金的体积模量B逐渐变大,而剪切模量G和杨氏模量E先减小后增大,其中Ti-3Mo-Sn具有最低的杨氏模量(48.47 GPa)和最佳的延展性,在生物医用领域展现出巨大潜力。Ti-xMo-Sn合金的弹性各向异性A与Mo元素含量有关,低弹性模量取向始终沿100晶体学方向。最后,结合Ti合金的总态密度(DOS)和分波态密度(PDOS)分析讨论了Mo元素对β相结构稳定性的影响机制。     

等离子熔覆CoCrFeNiMo高熵合金相结构及显微组织研究

目的 在普通低碳钢表面制备含难熔金属Mo的CoCrFeNiMo高熵合金熔覆层,研究熔覆层的组织结构及性能。方法 将Co、Cr、Fe、Ni、Mo金属单质粉末按等摩尔比进行配制并混合均匀,利用等离子熔覆法在Q235钢表面制备CoCrFeNiMo高熵合金熔覆层,采用X射线荧光光谱仪(XRF)、X射线衍射仪(XRD)、金相显微镜(OM)、扫描电子显微镜(SEM)、显微硬度计对熔覆层的合金成分、相结构、显微组织和硬度进行研究。结果 在等离子熔覆过程中存在元素烧损现象,熔覆层的实际成分为Co1.17Cr0.92Ni1.06Fe0.92Mo0.92(摩尔分数);熔覆层与基材形成了良好的冶金结合,熔覆层主要由FCC相组成,同时夹杂少量富Mo、Cr的σ相;熔覆层显微组织为树枝晶,枝晶内为固溶多种元素的FCC相,枝晶间是由FCC相和富Mo、Cr的σ相组成的共晶组织。高熵合金物相形成规律较为复杂,其相结构不能仅由热力学参数来预判,仍需要实验结果的验证。由于Mo元素的固溶强化及σ相的沉淀强化,使得熔覆层的硬度明显提高,表面硬度约为485HV。结论 利用等离子熔覆法,在Q235钢表面成功制备了含难熔金属Mo的CoCrFeNiMo高熵合金熔覆层,显著提高了CoCrFeNi高熵合金的硬度。     

医用低模量Ti-Mo-Sn合金的第一性原理计算研究

本文采用基于密度泛函理论的第一性原理计算方法,研究了Mo含量对Ti-xMo-Sn(x = 1-5)合金相稳定性、弹性性质及其电子结构的影响,采用Voigt-Reuss-Hill近似方法估算了体系的多晶弹性模量,提出了低模量Ti-Mo-Sn合金的价电子准则,为医用钛合金的设计提供了理论基础。研究结果表明：Mo元素合金化能明显提高Ti-Mo-Sn合金的β相稳定性,所有合金都满足力学稳定性要求,随Mo元素含量增加,合金的体积模量B逐渐变大,而剪切模量G和杨氏模量E先减小后增大,其中 Ti-3Mo-Sn具有最低的杨氏模量(48.47 GPa)和最佳的延展性,在生物医用领域展现出巨大潜力。Ti-xMo-Sn合金的弹性各向异性A与Mo元素含量有关,低弹性模量始终沿<100>晶体学方向。最后,结合Ti合金的总态密度(DOS)和分波态密度(PDOS)分析讨论了Mo元素对β相结构稳定性的影响机制。     

FIRST-PRINCIPLES INVESTIGATION OF β PHASE STABILITY AND ELASTIC PROPERTY OF Ti-Mo ALLOYS

采用基于密度函数理论的缀加平面波加局域轨道方法和超晶胞方法对Mo含量(原子分数)为4.17%-37.5%的Ti-Mo二元合金的能量、电子结构以及弹性性质进行了理论计算,研究了Mo含量对Ti-Mo合金的β结构稳定性和弹性性质的影响.结果表明,随着Mo含量的升高,Ti-Mo合金的β结构稳定性提高,正方剪切常数(tetragonal shear constant)C'以及弹性模量B,E和G均呈单调增加;当Mo含量为4.77%时,正方剪切常数C'略大于零,此时Ti-Mo合金的β结构稳定性和弹性模量均最低.     

Ti含量对氩弧熔覆CoCrFeNiCuTix高熵合金涂层组织及性能的影响

采用氩弧熔覆技术在Q235钢基体表面制备了CoCrFeNiCuTi_x(x表示摩尔比值,x=0、0.3、0.5、0.8和1)高熵合金涂层,研究了Ti含量对CoCrFeNiCuTi_x高熵合金微观结构和力学性能的影响。结果表明,不同Ti含量的CoCrFeNiCuTi_x高熵合金均为FCC单相固溶体。CoCrFeNiCu合金的微观组织为柱状晶结构。随着Ti的加入,微观组织中开始出现析出相,且Ti含量越高,析出相越多。同时Ti的加入明显提高了合金的显微硬度,当Ti的摩尔比为1时,涂层的截面显微硬度值达到最高值439.54 HV0.1。Ti对CoCrFeNiCuTi_x高熵合金的耐磨性具有显著影响,CoCrFeNiCuTi合金表现出最好的耐磨性。随着Ti含量的升高,合金的磨损机理由黏着磨损转化成黏着磨损与氧化磨损并存。     

粉末冶金制备AlCrMnMoNiZr(B0.1)合金的组织与性能

采用粉末冶金工艺制备了AlCrMnMoNiZr、AlCrMnMoNiZrB0.1高熵合金,用X射线衍射仪、扫描电镜和数显硬度计对铸态和退火态合金的组织与硬度进行了表征.结果表明,两种高熵合金的组织均为富(Cr,Mo) BCC相和金属间化合物的混合组织.两种合金经700～1 000℃退火后,其物相和组织结构并未发生明显改变,合金的硬度(HV)在铸态和高温退火态均保持在525以上,表现出较好的高温稳定性.微量元素B具有较好的固溶强化作用,使合金的铸态硬度(HV)由528增加至741.     

β相Ti-X(X=Nb,Mo)合金结构稳定及其弹性性能的第一性原理（英文）

采用超级胞和广义梯度近似条件下投影缀加平面波的第一性原理方法研究了β相Ti-X(X=Nb,Mo)合金结构稳定、弹性性能及其电子结构,并利用Voigt-Reuss-Hill平均方法从单晶Ti-X合金的弹性常数计算出了其多晶合金的弹性模量。研究结果表明,β型Ti-Nb和Ti-Mo合金的β结构稳定性随着Nb,Mo和Ta含量的增加而增加,当Nb或Mo含量为25at%时,Ti-Nb和Ti-Mo合金表现出最低的弹性模量。进一步,利用计算出的Ti-X合金的电子态密度(DOS)分析讨论了Nb和Mo合金元素含量对这2种合金结构稳定性的影响机理。     

Microstructure and Mechanical Behavior of CrFeNi2V0.sWx (x=0, 0.25)High-Entropy Alloys

CrFeNi₂V_0.5W_x (x = 0, 0.25) alloys based on these parameters of mixing enthalpy (ΔH_mix), mixing entropy (ΔS_mix), atomic radius difference (δ), valance electron concentration, and electronegativity difference(Δχ) were designed and prepared. The microstructure and room-temperature mechanical behavior of both alloys were investigated. Compressive test results showed that the CrFeNi₂V_0.5W_0.25 alloy had higher yield strength than that of the W-free CrFeNi₂V_0.5 alloy, although they all exhibited quite larger compressive plasticity (ε > 70%). Compression fracture surface of CrFeNi₂V_0.5W_0.25 alloy revealed a ductile fracture in the face-centered cubic (FCC) phase and a brittle-like fracture in the σ phase. Moreover, tensile test results indicated that the CrFeNi₂V_0.5W_0.25 alloy exhibited excellent mechanical property with an ultimate tensile strength of 640 MPa and a high tensile elongation of 15.7%. The tensile deformation mode of the FCC phase in the CrFeNi₂V_0.5W_0.25 alloy is dominated by planar glide, relating to dislocation configurations, high-density dislocations, and dislocation wall. Therefore, dislocation slip plays a significant role in tensile deformation of CrFeNi₂V_0.5W_0.25 high-entropy alloy. The higher strength of CrFeNi₂V_0.5W_0.25 alloy is predominantly due to the solid solution strengthening of W element and σ phase precipitation strengthening. Combination of the higher tensile strength and plasticity suggests that the CrFeNi₂V_0.5W_0.25 alloy can be a promising aerospace material.     

基于第一性原理的CrCuFeNiTi高熵合金涂层的相及稳定性分析

采用等离子弧在45钢基体上熔覆了CrCuFeNiTi高熵合金涂层,经X射线衍射分析涂层中的物相有BCC、FCC和Fe₂Ti相,并对BCC、FCC和Fe₂Ti相进行了成分测试,采用CASTEP中的虚拟晶体近似方法建立了BCC、FCC和Fe₂Ti相的晶体结构模型,基于第一性原理计算了涂层中BCC、FCC和Fe₂Ti相的晶格常数,并与涂层中BCC、FCC和Fe₂Ti相的X射线测试结果进行了比较,另外计算了BCC和FCC相的弹性常数C_ij、体积模量B、剪切模量G、杨氏模量E和泊松比ν。结果表明,涂层中BCC和FCC相以及Fe₂Ti的晶格常数计算值与试验值的误差为0.43%~3.05%,BCC、FCC和Fe₂Ti相的生成热均为负值且BCC和FCC相的弹性常数C₁₁、C₁₂和C₄₄满足立方结构高熵合金的力学稳定性限制条件,可知BCC、FCC和Fe₂Ti相是稳定的。另外由C₁₂-C₄₄>0,G/B<0.57,ν>0.26可知BCC和FCC相以金属键结合且呈现韧性的特征。     

Designing Rules of Laser-Clad High-Entropy Alloy Coatings with Simple Solid Solution Phases

The criteria of process parameters(μ≤4),atomic size difference(ε≤5.8,δ≤11 and α≤2),thermodynamic(-14.5 ≤△H_(mix)≤6.5 and Ω≥ 1.8) in the prediction of the phase stability for laser-clad high-entropy alloy coatings are studied in detail.Besides,the criteria of valence electron concentration(VEC) applied to distinguish the stability of different solid solution phases are as follows:VEC7.65 for simple BCC,VEC≥7.65 for simple face-centered cubic(FCC),7.14 VEC 7.78 for dual-phase BCC and FCC.Among them, μ and ε proposed firstly separate the phase stability of laserclad high-entropy alloy coatings quite precisely.The other modified criteria(δ,α,△H_(mix),Ω,VEC) are proved to be different from those of the high-entropy alloys synthesized by the traditional casting and smelting processes.     

Synthetic Effect of Cr and Mo Elements on Microstructure and Properties of Laser Cladding NiCrxMoy Alloy Coatings

NiCr_xMo_y (x = 1, 1.5; y = 0, 0.1, 0.3) alloy coatings were prepared on the Q235 substrate by laser cladding under the protection of argon. The phase composition, microstructure, corrosion behavior, and mechanical properties of the NiCr_xMo_y alloy coatings were investigated using X-ray diffraction, scanning electron microscopy, transmission electron microscopy, electrochemical tests, X-ray photoelectron spectroscopy, microhardness, and nanoindentation tests. As the Cr content increased, the phase composition of the coatings changed from a single face-centered cubic (FCC) structure to a dual-phase structure coexisting with body-centered cubic (BCC) and FCC structures, while the addition of Mo promoted the precipitation of σ phase. The appearance of a homogeneous dual-phase structure and some amount of σ phase played a positive role in the corrosion resistance of NiCr_xMo_y coatings. Cr³⁺ ions and Mo⁶⁺ ions in the passive film enhanced the stability of the coatings. The nanoindentation tests showed that the nanohardness (6.71 GPa) and elastic modulus (184.40 GPa) of BCC phase were higher than those of the FCC phase (5.19 GPa and 155.26 GPa, respectively). Overall, the BCC phase and σ phase improved the mechanical properties of the coatings.     

激光熔覆AlxNbMn2FeMoTi0.5高熵合金涂层的组织与性能

使用激光熔覆技术在Q235钢基体上制备Al_xNbMn₂FeMoTi_0.5高熵合金涂层,期望借此提高干切削技术适用刀具表层的硬度和耐磨性。经过初步筛选之后,主要研究了Al_xNbMn₂FeMoTi_0.5(x=1、1.5、2)高熵合金涂层体系,并采用XRD和3D激光扫描成像等手段分析了不同Al含量的Al_xNbMn₂FeMoTi_0.5合金涂层的晶相结构、显微组织和具体元素分布。结果显示,对于Al_xNbMn₂FeMoTi_0.5高熵合金涂层,随着Al含量的增加,涂层的相结构由单一的BCC相逐渐转变为双相BCC结构,晶粒逐渐细化。当x=2时,Al_xNbMn₂FeMoTi_0.5高熵合金涂层硬度最高,平均为1089.6 HV0.3,大约为基材的5倍,且其具有最优的耐磨损性能。x=1.5时,Al_xNbMn₂FeMoTi_0.5高熵合金涂层的自腐蚀电位最高,自腐蚀电流密度最小,耐腐蚀性最好。     

Tix(AlNbZr)100-x系多主元合金力学性能的第一性原理研究

通过对合金的固溶体参数以及相比例图进行计算,研究了Ti_x(AlNbZr)_100-x系多主元合金的固溶体相形成规律,运用基于密度泛函理论的第一性原理方法研究了Ti含量变化对Ti_x(AlNbZr)_100-x系多主元合金结构稳定性以及力学性能的影响。结果表明,Ti_x(AlNbZr)_100-x系多主元合金可以形成稳定的固溶体相,且合金主要由BCC相和Al₃Zr₅相组成,随Ti含量增加,合金的液相线降低,Al₃Zr₅相的相形成温度减小,直到Ti含量为60%~70%时,Al₃Zr₅相消失,合金由单一BCC相组成;Ti含量增加可以提高合金的结构稳定性,当Ti含量为25%~70%时,合金具有良好的力学稳定性,合金的体积模量、剪切模量以及杨氏模量随着Ti含量的增加呈上升趋势。Ti_x(AlNbZr)_100-x系多主元合金的基态能量和形成热随着Ti含量的增加而降低,表明增加Ti含量可以增加该合金系的热力学稳定性,使合金更易形成固溶体相。     

Gamma-phase influence on shape memory properties in Ni-Mn-Co-Ga-Gd high-temperature shape memory alloys

The effect of γ-phase on two-way shape memory effect(TWSME) of polycrystalline Ni_(56)Mn_(25-x)Co_xGa_(18.9)Gd_(0.1) alloys was investigated. The results show that an appropriate amount of ductile γ-phase significantly enhances the TWSME. The largest TWSME of 1.4% without training is observed in Ni_(56)Mn_(21)Co_4Ga_(18.9)Gd_(0.1) alloy, and this value is increased to 2.0% after thermomechanical training. The as-trained TWSME decays over the first five thermal cycles and then reaches a stable value as the number of cycles further increasing. Only the degradation of 0.2% is observed after 100 thermal cycles. The better TWSME and thermal stability are ascribed to the stable extra stress field formed by the plastically deformed γ-phase.     

Effect of Mo Addition on Corrosion Behavior of High-Entropy Alloys CoCrFeNiMo_x in Aqueous Environments

The corrosion behavior of CoCrFeNiMo_x alloys was investigated in aqueous environments, NaCl and H_2SO_4 solutions,respectively, to simulate typical neutral and acidic conditions. The cyclic polarization curves in NaCl and the potentiodynamic curves in H_2SO_4 clearly reveal the beneficial effects of Mo and the detrimental effect of σ-phase on the corrosion resistance. The X-ray photoelectron spectroscopy results of CoCrFeNiMo_x alloys in H_2SO_4 solution indicate that Cr and Mo predominate the corroded surface of the alloys, where Mo primarily exists in the form of MoO_3.     

CrFeCoNiB0.05Tix高熵合金的显微组织和力学性能

采用机械合金化和放电等离子烧结工艺制备了CrFeCoNiB_0.05Ti_x(x=0.2、0.4、0.6、0.8、1.0)高熵合金材料,通过X射线衍射分析、扫描电镜观察和能谱分析以及维氏硬度测试和压缩强度测试等,研究了Ti含量对高熵合金微观组织和力学性能的影响。结果表明,CrFeCoNiB_0.05Ti_x(x=0.2、0.4、0.6、0.8、1.0)高熵合金由FCC、BCC和α相组成。当x=1.0时,合金由BCC结构转向HCP结构并析出新相Laves相,其具有最高硬度416.54 HV0.2。当x=0.8时,合金达到最大抗压强度586.3 MPa。     

Microdefects and electron densities in NiTi shape memory alloys studied by positron annihilation

1Introduction NiTi alloys are the most successful shape memory alloys as a result of their combination of good functional properties and excellent mechanical strength[1,2].The thermal and mechanical shape memory behavior in these alloys is dependent upon …