針對固體可靠而準(zhǔn)確的穩(wěn)定性第一性原理的詳細(xì)概述

可靠而準(zhǔn)確的穩(wěn)定性第一性原理計算對材料的合成、反應(yīng)性和性質(zhì)的研究至關(guān)重要，對于探索新的化學(xué)空間和難以觀察的相結(jié)構(gòu)來說也很重要。穩(wěn)定性涉及化學(xué)穩(wěn)定能力（不同化學(xué)環(huán)境中化學(xué)計量組成保持不變的能力）和結(jié)構(gòu)選擇（一定化學(xué)計量組成的晶體結(jié)構(gòu)取向）兩個方面，對于已知材料，可用實驗測量生成焓來預(yù)測。然而對于新材料和化學(xué)組成相同而空間結(jié)構(gòu)不同的材料來說，則不可能或難以用實測生成焓來預(yù)測。來自美國的華裔科學(xué)家Haowei Peng 和 Jianwei Sun，應(yīng)用密度泛函理論結(jié)合最近開發(fā)的強約束-適當(dāng)規(guī)范（strongly constrained and appropriately normed, SCAN）泛函，對材料穩(wěn)定問題的兩個方面（化學(xué)穩(wěn)定能力&結(jié)構(gòu)選擇）作了研究，發(fā)現(xiàn)該方法能對主要化合物群組的穩(wěn)定性作可信的、有效的預(yù)測，而對過渡金屬化合物穩(wěn)定性預(yù)測，雖有進(jìn)展，但仍是一個挑戰(zhàn)。他們認(rèn)為，SCAN函數(shù)為元素周期表的重要部分提供了一個穩(wěn)健的模型，為新材料的開發(fā)和精細(xì)相變研究提供了良方。

Efficient first-principles prediction of solid stability: Towards chemical accuracy

Yubo Zhang,Daniil A. Kitchaev,Julia Yang,Tina Chen,Stephen T. Dacek,Rafael A. Sarmiento-Pérez,Maguel A. L. Marques,Haowei Peng,Gerbrand Ceder,John P. Perdew&Jianwei Sun

AbstractThe question of material stability is of fundamental importance to any analysis of system properties in condensed matter physics and materials science. The ability to evaluate chemical stability, i.e., whether a stoichiometry will persist in some chemical environment, and structure selection, i.e. what crystal structure a stoichiometry will adopt, is critical to the prediction of materials synthesis, reactivity and properties. Here, we demonstrate that density functional theory, with the recently developed strongly constrained and appropriately normed (SCAN) functional, has advanced to a point where both facets of the stability problem can be reliably and efficiently predicted for main group compounds, while transition metal compounds are improved but remain a challenge. SCAN therefore offers a robust model for a significant portion of the periodic table, presenting an opportunity for the development of novel materials and the study of fine phase transformations even in largely unexplored systems with little to no experimental data.