DFT investigation of physical properties and electronic structure of metastable cubic CrC partially substituted with transitional metals
Bibliographic record
Abstract
Mechanical strength and wear resistance of chromium carbides are relatively low compared to other transition metal (TM) carbides, such as TiC or WC. However, carbides can be tailored by partially substituting their host metal elements with other TMs. In this computational study with first-principles calculations, we investigated the effects of TMs on the stability and properties of metastable CrC carbide having a face-centered cubic structure. It is demonstrated that most TMs in IV and V groups can improve the thermodynamic stability of CrC with negative formation energies, meaning that such TM-substituted CrC can be formed using equilibrium or near-equilibrium synthesis routes. Mechanisms for the improved stability and mechanical properties of CrC by TM substitution were investigated through analyzing corresponding changes in the density of states, charge density distribution, and Bader charge. It is shown that the improved stability and properties of TM-substituted CrC result from changes in the distributions of covalent, ionic, and metallic bonds. TM-substituted CrC carbides with different densities provide more alternatives or options for widened applications of the Cr carbide family.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".