Thermodynamic limit for synthesis of metastable inorganic materials

被引：264

作者：

Aykol, Muratahan ^{[1
,4
]}

Dwaraknath, Shyam S. ^{[1
]}

Sun, Wenhao ^{[2
]}

Persson, Kristin A. ^{[1
,3
]}

机构：

[1] Lawrence Berkeley Natl Lab, Energy Technol Area, Berkeley, CA 94720 USA

[2] Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA

[3] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA

[4] Toyota Res Inst, Los Altos, CA 94022 USA

来源：

SCIENCE ADVANCES | 2018年 / 4卷 / 04期

关键词：

TOTAL-ENERGY CALCULATIONS; GLASS-TRANSITION; CRYSTAL; ENTROPY; STABILITY;

D O I：

10.1126/sciadv.aaq0148

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Realizing the growing number of possible or hypothesized metastable crystalline materials is extremely challenging. There is no rigorous metric to identify which compounds can or cannot be synthesized. We present a thermodynamic upper limit on the energy scale, above which the laboratory synthesis of a polymorph is highly unlikely. The limit is defined on the basis of the amorphous state, and we validate its utility by effectively classifying more than 700 polymorphs in 41 common inorganic material systems in the Materials Project for synthesizability. The amorphous limit is highly chemistry-dependent and is found to be in complete agreement with our knowledge of existing polymorphs in these 41 systems, whether made by the nature or in a laboratory. Quantifying the limits of metastability for realizable compounds, the approach is expected to find major applications in materials discovery.

引用

页数：7