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| 1 | 第Ⅲ族元素磷化物热力学性质理论研究显示文摘第Ⅲ族元素磷化物是重要的半导体材料,其在有限温度下热力学性质是该类材料设计和应用的基础。在密度泛函理论以及声子模型的基础上,系统研究了第Ⅲ族元素磷化物BP、AlP、GaP和InP的结构性质及其在0~1000 K温度范围内的热膨胀系数和热力学函数。计算结果表明,四种磷化物的晶胞参数计算值与已有的实验值符合得很好。通过非简谐近似计算,发现这四种磷化物的焓、熵、热膨胀系数这些热力学性质会随着温度的升高基本呈现单调递增变化,其热容则在增加到一定程度后趋于Dulong-Petit极限。此外,还将热力学函数计算值与可提供的实验值进行了比较,发现两者一致性较好。 | 吴杰 李嘉辉 于燕梅 于养信 | 2020 | 化工学报2020，71，1： | 1 |
| 2 | Elasticity under pressure and thermal property of Mg2La from first-principles calculations显示文摘The elastic properties, thermodynamic and electronic structures of Mg_2La were investigated by using first-principles. The calculated results show that pressure affects the elastic constants of C_(11) more than that of C_(12) and C_(44). Specifically, higher pressure leads to greater bulk modulus(B), shear modulus(G), and elastic modulus(E). We predict B/G and anisotropy factor A based on the calculated elastic constants. The Debye temperature also increases with increasing pressure. Based on the quasi-harmonic Debye model, we examined the thermodynamic properties. These properties include the normalized volume(V/V_0), bulk modulus(B), heat capacity(C_v), thermal expansion coefficient(α), and Debye temperature(■). Finally, the electronic structures associated with the density of states(DOS) and Mulliken population are analyzed. | 牛晓峰 黄志伟 胡磊 王涵 王宝健 | 2017 | Journal of Central South University2017，24，8： | 0 |
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