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Attention Score in Context
| Title |
Efficient Calculation of the Negative Thermal Expansion in ZrW2O8
|
|---|---|
| Published in |
Frontiers in Chemistry, July 2018
|
| DOI | 10.3389/fchem.2018.00296 |
| Pubmed ID | |
| Authors |
Fernando D. Vila, Scott T. Hayashi, John J. Rehr |
| Abstract |
We present a study of the origin of the negative thermal expansion (NTE) on ZrW2O8 by combining an efficient approach for computing the dynamical matrix with the Lanczos algorithm for generating the phonon density of states in the quasi-harmonic approximation. The simulations show that the NTE arises primarily from the motion of the O-sublattice, and in particular, from the transverse motion of the O atoms in the W-O and W-O-Zr bonds. In the low frequency range these combine to keep the WO4 tetrahedra rigid and induce internal distortions in the ZrO6 octahedra. The force constants associated with these distortions become stronger with expansion, resulting in negative Grüneisen parameters and NTE from the low frequency modes that dominate the positive contributions from the high frequency modes. This leads us to propose an anharmonic, two-frequency Einstein model that quantitatively captures the NTE behavior. |
X Demographics
The data shown below were collected from the profile of 1 X user who shared this research output. Click here to find out more about how the information was compiled.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Unknown | 1 | 100% |
Demographic breakdown
| Type | Count | As % |
|---|---|---|
| Scientists | 1 | 100% |
Mendeley readers
The data shown below were compiled from readership statistics for 17 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Unknown | 17 | 100% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Ph. D. Student | 8 | 47% |
| Student > Master | 2 | 12% |
| Professor > Associate Professor | 2 | 12% |
| Researcher | 1 | 6% |
| Professor | 1 | 6% |
| Other | 0 | 0% |
| Unknown | 3 | 18% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemical Engineering | 5 | 29% |
| Materials Science | 3 | 18% |
| Physics and Astronomy | 2 | 12% |
| Engineering | 2 | 12% |
| Chemistry | 1 | 6% |
| Other | 1 | 6% |
| Unknown | 3 | 18% |
Attention Score in Context
This research output has an Altmetric Attention Score of 1. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 30 July 2018.
All research outputs
#20,529,173
of 23,098,660 outputs
Outputs from Frontiers in Chemistry
#2,950
of 6,040 outputs
Outputs of similar age
#288,006
of 329,967 outputs
Outputs of similar age from Frontiers in Chemistry
#116
of 189 outputs
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