Exploring the large chemical space in search of thermodynamically stable and mechanically robust MXenes <i>via</i> machine learning
Jaejung Park, Minseon Kim, Heekyu Kim, Jaejun Lee, Inhyo Lee, Haesun Park, Anna Lee, Kyoungmin Min, Seung‐Chul Lee
Abstract
, and 0.19 to 0.58, respectively. MXenes with Group-4 transition metals and halogen surface terminations were shown to be both thermodynamically stable and mechanically robust, highlighting the importance of electronegativity difference between constituent elements. Structurally, a smaller volume per atom and minimum bond length were determined to be preferable for obtaining mechanically robust MXenes. The proposed framework, along with an analysis of these two properties of MXenes, demonstrates immense potential for expediting the discovery of stable and robust MXenes.
Topics & Concepts
MXenesChemical spaceDensity functional theoryStability (learning theory)Space (punctuation)ThroughputChemical stabilityArtificial intelligenceMachine learningComputer scienceMaterials scienceNanotechnologyEngineeringChemistryComputational chemistryChemical engineeringOperating systemTelecommunicationsWirelessBiochemistryDrug discoveryMXene and MAX Phase Materials2D Materials and ApplicationsMachine Learning in Materials Science