美国化学会志(JACS)2013-09-05 2:58 AM

Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach - Journal of the American Chemical Society (ACS Publications)

Discovery of new materials is important for all fields of chemistry. Yet, existing compilations of all known ternary inorganic solids still miss many possible combinations. Here, we present an example of accelerated discovery of the missing materials using the inverse design approach, which couples predictive first-principles theoretical calculations with combinatorial and traditional experimental synthesis and characterization. The compounds in focus belong to the equiatomic (1:1:1) ABX family of ternary materials with 18 valence electrons per formula unit. Of the 45 possible V–IX–IV compounds, 29 are missing. Theoretical screening of their thermodynamic stability revealed eight new stable 1:1:1 compounds, including TaCoSn. Experimental synthesis of TaCoSn, the first ternary in the Ta–Co–Sn system, confirmed its predicted zincblende-derived crystal structure. These results demonstrate how discovery of new materials can be accelerated by the combination of high-throughput theoretical and experimental methods. Despite being made of three metallic elements, TaCoSn is predicted and explained to be a semiconductor. The band gap of this material is difficult to measure experimentally, probably due to a high concentration of interstitial cobalt defects.

KEYWORDS

SHARE & LIKE

COMMENTS

ABOUT THE AUTHOR

美国化学会志(JACS)

0 Following 2 Fans 0 Projects 101 Articles

SIMILAR ARTICLES

The rod-like molecule bis((4-(4-pyridyl)ethynyl)bicyclo[2.2.2]oct-1-yl)buta-1,3-diyne, 1, contains two 1,4-bis(ethynyl)bicyclo[2.2.2]octane (BCO) chira

Read More

The rod-like molecule bis((4-(4-pyridyl)ethynyl)bicyclo[2.2.2]oct-1-yl)buta-1,3-diyne, 1, contains two 1,4-bis(ethynyl)bicyclo[2.2.2]octane (BCO) chira

Read More

Proteins exist in a delicate balance between the native and unfolded states, where thermodynamic stability may be sacrificed to attain the flexibility

Read More

Proteins exist in a delicate balance between the native and unfolded states, where thermodynamic stability may be sacrificed to attain the flexibility

Read More

We examine important reactivity pathways relevant to stoichiometric and catalytic C–H amination via isolable β-diketiminato dicopper alkylnitrene inter

Read More

We examine important reactivity pathways relevant to stoichiometric and catalytic C–H amination via isolable β-diketiminato dicopper alkylnitrene inter

Read More

Nucleic acid aptamers are receptors of single-stranded oligonucleotides that specifically bind to their targets. Significant interest is currently focu

Read More

Nucleic acid aptamers are receptors of single-stranded oligonucleotides that specifically bind to their targets. Significant interest is currently focu

Read More

The synthesis of the Lewis acid–base adducts of B(C6F5)3 and BF3 with [DAAmRe(O)(X)] DAAm = N,N-bis(2-arylaminoethyl)methylamine; aryl = C6F5 (X = Me,

Read More

The synthesis of the Lewis acid–base adducts of B(C6F5)3 and BF3 with [DAAmRe(O)(X)] DAAm = N,N-bis(2-arylaminoethyl)methylamine; aryl = C6F5 (X = Me,

Read More