Several experimental studies have been conducted on the thermoelectric properties of cementitious materials, but a detailed inspection of the intrinsic properties of their main ingredients is still missing. This work focuses on the thermoelectric properties of portlandite and tobermorite, two mineral components found in Ordinary Portland Cement pastes. To this end, atomistic simulations were carried out to predict the thermoelectric properties of cement-based materials. The methodology is based on the density functional theory approach together with GW-quasiparticle and Boltzmann transport equation methods. As expected, the undoped minerals have low thermal conductivity. However, both the Seebeck coefficient and the electrical conductivity can be dramatically increased by appropriate carrier doping. In fact, an enhanced figure of merit of Z = 0.6 at 650 K and 0.79 at 600 K is observed for portlandite and tobermorite. Therefore, our results confirm that there are still much promising prospects for enhancing the characteristics of concrete materials for energy harvesting.

中文翻译：

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波特兰水泥浆体中主要物质的热电性能


人们对胶凝材料的热电性能进行了多项实验研究，但仍然缺乏对其主要成分的固有性能的详细检查。这项工作重点研究普通波特兰水泥浆体中发现的两种矿物成分波特兰石和雪硅钙石的热电特性。为此，进行了原子模拟来预测水泥基材料的热电性能。该方法基于密度泛函理论方法以及引力波准粒子和玻尔兹曼输运方程方法。正如预期的那样，未掺杂的矿物具有较低的导热率。然而，通过适当的载流子掺杂可以显着提高塞贝克系数和电导率。事实上，对于硅钙石和雪硅钙石，观察到在 650 K 时 Z = 0.6 和在 600 K 时 Z = 0.79 的增强品质因数。因此，我们的结果证实，增强能量收集混凝土材料的特性仍然具有广阔的前景。