叠熵理论：从材料基因到材料性能

廖名情, 王毅, 王义, 商顺利, 刘梓葵

Zentropy Theory: Bridging Materials Gene to Materials Properties

LIAO Mingqing, WANG William Yi, WANG Yi, SHANG Shun-Li, LIU Zi-Kui

图6 通过熵预测的Fe₃Pt无序程度( $f_{D o D}^{S}$ )随温度的变化^[46]

Fig.6 Predicted degree of disorder ( $f_{D o D}^{S}$ ) as a function of temperature in Fe₃Pt via entropy^[46] (ΔE₀ and E_k (V) are equilibrium energy and static total energy at 0 K, respectively. QHA means quasiharmonic approach, in which the free energy with contributions from vibrations and thermal electrons is evaluated)