Excellent thermoelectric performance of boron-doped n-type Mg_(3)Sb_(2)-based materials via the manipulation of grain boundary scattering and control of Mg content

Thermoelectric devices require thermoelectric materials with high figure-of-merit(ZT)values in the operating temperature range.In recent years,the Zintl phase compound,n-Mg_(3)Sb_(2),has received much attention owing to its rich chemistry and structural complexity.However,it hardly achieves high ZT values throughout the medium temperature range.Herein,by increasing the sintering temperature as much as possible,we successfully increased the average grain size of the compound by 15 times,and the grain boundary scattering was manipulated to obtain high carrier mobility of up to 180 cm^(2)V^(-1)s^(-1).Simultaneously,we optimized the Mg content for ultralow lattice thermal conductivity.We first doped the Mg_(3)Sb_(2)-based materials with boron for higher sintering temperature,good thermal stability,and higher hardness.The synergistic optimization of electrical and thermal transport resulted in excellent ZT values(0.62 at 300 K,1.81 at 773 K)and an average ZT of 1.4(from300 to 773 K),which are higher than the state-of-the-art values for n-type thermoelectric materials,demonstrating a high potential in device applications.

Molecular Dynamics Simulations of the Elastic Anisotropy of Pd at Extreme Conditions

It is very interesting to discover the elastic properties of engineering material palladium, especially its elastic anisotropy along Hugoniot states. We here investigate the evolution of its high pressure and temperature(PT) elastic ansotropy along Hugoniot using molecular dynamics simulations based on accurate classical interatomic potential. In order to testify the validity of the interatomic potential of Pd in describing the high PT elastic properties, we calculate its isothermal and adiabatic elastic moduli using molecular dynamics method. The obtained data are in good agreement with experimental data. From the isothermal elastic constants, we deduce the Hugoniot acoustic velocities and find that the resulting data are in good agreement with experimental acoustic velocity data. Based on the reliable elastic constants, we further investigate the spacial elastic ansotropy along Hugoniot PT states. It is found that the spacial elastic anisotropy of Pd increases along Hugoniot states.