标题： 第一性原理研究AlCrTiV高熵合金的有序-无序转变 显示英文标题

标题： First-principles study of the order-disorder transition in the AlCrTiV high entropy alloy

摘要： 高熵合金AlCrTiV在高温下经历从体心立方（Strukturbericht A2）到中间温度下的CsCl结构（B2）的有序-无序转变。 我们使用第一性原理蒙特卡罗/分子动力学模拟来模拟这一转变。 模拟结果得出温度相关的能量、熵、比热、占据波动和衍射图样。 基于点簇和对簇频率计算化学无序对熵的贡献。 模拟结构表现出补偿铁磁性，费米能级位于伪间隙中。 讨论了结构和磁性对交换相关泛函的敏感性，并提出中子衍射实验以帮助确定真实的化学有序。 显示英文摘要

摘要： The AlCrTiV high entropy alloy undergoes an order-disorder transition from body centered cubic (Strukturbericht A2) at high temperatures to the CsCl structure (B2) at intermediate temperatures. We model this transition using first principles Monte Carlo/molecular dynamics simulations. Simulation results yield the temperature-dependent energy, entropy, heat capacity, occupancy fluctuations, and diffraction patterns. The contribution of chemical disorder to the entropy is calculated on the basis of point and pair cluster frequencies. The simulated structures exhibit compensated ferrimagnetism, and the Fermi level lies in a pseudogap. Sensitivity of structure and magnetism to the exchange-correlation functional is discussed, and neutron diffraction experiments are proposed to help resolve the true chemical order.