Lattice anharmonicity and thermal conductivity from compressive sensing of first-principles calculations.
Lattice anharmonicity and thermal conductivity from compressive sensing of first-principles calculations.
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DOI：
10.1103/physrevlett.113.185501
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发表时间：
2014-04
影响因子：
8.6
通讯作者：
F. Zhou;W. Nielson;Yi Xia;V. Ozoliņš
中科院分区：
文献类型：
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作者：
F. Zhou;W. Nielson;Yi Xia;V. Ozoliņš
强非调和晶体晶格热导率κ(L)的第一性原理预测是固体物理学中一个长期存在的挑战。利用信息科学的最新进展，我们提出了一个系统和严格的方法来解决这个问题，压缩感知晶格动力学。压缩感知用于选择晶格动力学模型中物理上重要的项，并一次性确定其值。非直观地说，当模型在准随机原子构型的第一性原理力上进行训练时，可以获得较高的精度。该方法在Si， NaCl和Cu(12)Sb(4)S（13）中得到了证明，Cu(12)Sb(4)S（13）是一种地球丰富的热电材料，具有强声子-声子相互作用，将室温κ(L)限制在接近非晶态极限的值。
First-principles prediction of lattice thermal conductivity κ(L) of strongly anharmonic crystals is a long-standing challenge in solid-state physics. Making use of recent advances in information science, we propose a systematic and rigorous approach to this problem, compressive sensing lattice dynamics. Compressive sensing is used to select the physically important terms in the lattice dynamics model and determine their values in one shot. Nonintuitively, high accuracy is achieved when the model is trained on first-principles forces in quasirandom atomic configurations. The method is demonstrated for Si, NaCl, and Cu(12)Sb(4)S(13), an earth-abundant thermoelectric with strong phonon-phonon interactions that limit the room-temperature κ(L) to values near the amorphous limit.