镁基热电器件界面及稳定性研究

Mg基热电材料其组成元素地壳丰富度高，有望大规模应用。但在服役过程中，器件电极界面的可靠连接和稳定性仍存在挑战。高界面结合强度需要一定的界面元素互扩散，然而过度扩散又会导致界面电阻增加，甚至器件失效。为此，本文针对元素互扩散导致界面结合强度与界面电阻难以平衡的关键科学问题展开了系列工作，提出了多元合金热电界面材料设计策略，分别为Mg₃Sb_1.5Bi_0.5、Mg₂Sn_0.75Ge_0.25和MgAgSb三类热电材料设计了相应热电界面材料，并结合镀膜、掺杂和仿真等方法，得到了兼顾高效率、高功率密度和高稳定性的Mg基热电器件。

本文针对n型Mg₃Sb_1.5Bi_0.5热电臂界面及热稳定性较差问题，通过多元合金策略，设计了FeCrTiMnMg热电界面材料，获得了高抗剪强度（> 40 MPa）和低界面电阻率（< 5 μΩ cm²）的稳定界面；通过降低化学势梯度、降低Mg饱和蒸气压和增加扩散激活能策略，设计了Mg合金防护涂层，提高了热学稳定性。针对n型Mg₂Sn_0.75Ge_0.25热电臂界面及力学稳定性较差问题，设计了Cu₂MgFe热电界面材料；通过理论计算筛选出有益掺杂元素钇，发现钇掺杂能提高Mg-Sn化学键结合强度，细化晶粒尺寸，并提高Mg₂Sn_0.75Ge_0.25的力学稳定性。针对p型MgAgSb热电臂在相变温度附近热应力大的问题，设计了AgMgMn_0.1热电界面材料，优化后的界面最大热应力降低至12 MPa，相较Ag/MgAgSb界面降低了36%。通过p、n热电臂的配对组合，对全Mg基p-n模块器件进行了全尺寸有限元模拟，获得了最优的p-n单臂尺寸比，优化后的全Mg基模块器件在温差325 °C下获得了0.9 W cm^-2的功率密度和9.2%的转换效率，在不损失效率基础上，功率密度相较于尺寸未优化的器件提高了12%。进一步发现了界面结合强度与界面两侧材料熔点和热膨胀系数失配度之间的负相关关系，归纳出基于熔点及热膨胀系数匹配、扩散钝化和非活性掺杂的热电界面材料设计策略。

本文针对平衡热电器件界面结合强度和界面电阻关键工程难题，提出了多元合金热电界面材料设计策略，结合镀膜、掺杂、计算和仿真实现了高性能Mg基热电器件，为其他热电器件电极界面设计提供了理论指导。

Mg-based thermoelectric materials exhibit high elemental abundance, which is expected for large scalable applications; however, the challenges about the stability at the device electrode interfaces remain. Achieving high interfacial bond strength requires a certain elemental interdiffusion, while excessive diffusion leads to an increase in interfacial resistance and then results in a degradation of device performance. This thesis addresses the key scientific issues about the balance between interfacial bonding strength and interfacial resistance caused by the elemental interdiffusion and proposes a multi-element alloy design strategy for screening thermoelectric interface materials for the three types of thermoelectric materials, i.e., Mg₃Sb_1.5Bi_0.5, Mg₂Sn_0.75Ge_0.25, and MgAgSb. A series of Mg-based thermoelectric power generation devices with high efficiency, high power density, and high stability are obtained by coating, doping, and simulation strategies.

To address the poor interface and thermal stability of n-type Mg₃Sb_1.5Bi_0.5 thermoelectric legs, FeCrTiMnMg thermoelectric interface materials were designed through a multi-alloy strategy, and a stable contact interface with high shear strength (> 40 MPa) and low interfacial resistivity (< 5 μΩ cm²) was obtained; the Mg alloy coatings were designed to improve the stability of the Mg₃Sb_1.5Bi_0.5 by lowering the chemical potential gradient, lowering the Mg saturation vapor pressure, and increasing the diffusion activation energy. For the poor interface and mechanical stability of n-type Mg₂Sn_0.75Ge_0.25 thermoelectric legs, Cu₂MgFe thermoelectric interface materials were designed; the beneficial doping element yttrium was screened using DFT calculations; the yttrium dopant could improve the Mg-Sn chemical bonding strength, refine grain size, and improve the mechanical stability of Mg₂Sn_0.75Ge_0.25. To address the challenge of high interfacial thermal stress in p-type MgAgSb thermoelectric legs near the phase transition temperature range, the AgMgMn_0.1 thermoelectric interface material was designed, and the maximum interfacial thermal stress was reduced to 12 MPa, which is 36% less than that the value of using Ag as the thermoelectric interface material. The full-size simulation for the Mg-based p-n module device was carried out, and the optimal p-n leg size ratio was obtained. The optimized module device obtained a power density of 0.9 W cm^-2 and a conversion efficiency of 9.2% under a temperature difference of 325 °C; the power density was improved by 12% compared with that of the non-size-optimized device. The negative correlation between the interface bonding strength and the mismatch between the melting point and thermal expansion coefficient of the materials on both sides of the interface was found. The thermoelectric interface materials design strategy based on the matching of melting point and thermal expansion coefficient, diffusion passivation, and inactive doping was summarized.

This thesis proposes the multi-alloy thermoelectric interface materials design strategy for balancing interface bonding strength and interface resistance of thermoelectric devices and then realizes high-performance Mg-based thermoelectric devices by combining coating, doping, calculation, and simulation. This thesis could provide theoretical guidance for the electrode interface design of other thermoelectric devices.

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