SPIN ( IF 1.3 ) Pub Date : 2022-08-04 , DOI: 10.1142/s2010324722500175 A. Abjaou 1 , R. Masrour 1 , A. Jabar 1 , E. K. Hlil 2
The magnetocaloric effect, electronic structure and magnetic properties of High Entropy Alloys AlCoxCrFeNi () were calculated using the Monte Carlo simulation, the Korringa–Kohn–Rostoker method combined with the coherent potential approximation (KKR-CPA), method of linear augmented plane wave (FPLAPW) within generalized gradient approximation (GGA) and modified Becke–Johnson potential (TB-mBJ). Density of states of AlCoxCrFeNi are studied and analyzed. The total magnetic moments of magnetic atoms were calculated and compared with theoretical and experimental results. On the other side, the magnetocaloric effect in AlCoxCrFeNi was studied by first-principle calculations (FPCs) and Monte Carlo simulations. The magnetic phase transition temperature is estimated. The Curie temperature and exchange integrals were found to decrease with Co substitution. The magnetic entropy changes and relative cooling power are found.
中文翻译:
高熵合金 AlCoxCr1−xFeNi 的磁热效应、结构、磁性和电子特性:第一原理计算和蒙特卡罗模拟
高熵合金AlCo x Cr的磁热效应、电子结构和磁性铁镍() 使用蒙特卡罗模拟、Korringa-Kohn-Rostoker 方法结合相干势逼近 (KKR-CPA)、广义梯度逼近 (GGA) 内的线性增强平面波 (FPLAPW) 方法和改进的 Becke-Johnson 势计算(TB-mBJ)。AlCo x Cr的态密度对FeNi进行了研究和分析。计算了磁性原子的总磁矩,并与理论和实验结果进行了比较。另一方面,AlCo x Cr中的磁热效应通过第一性原理计算 (FPC) 和蒙特卡罗模拟研究了 FeNi。估计磁相变温度。发现居里温度和交换积分随着 Co 取代而降低。找到了磁熵变和相对冷却功率。