Zobrazeno 1 - 10
of 70
pro vyhledávání: '"Micah P. Prange"'
Publikováno v:
Scientific Data, Vol 10, Iss 1, Pp 1-11 (2023)
Abstract We present a dataset of structural relaxations of bulk ternary transition metal dichalcogenides (TMDs) computed via plane-wave density functional theory (DFT). We examined combinations of up to two chalcogenides with seven transition metals
Externí odkaz:
https://doaj.org/article/9cc27d9fd8424241be8f1d6d85d39cd9
Autor:
Miao Song, Micah P. Prange, Peng Ren, Zexi Lu, Jaewon Lee, Jian Zheng, Mark Engelhard, James J. De Yoreo, Peter V. Sushko, Dongsheng Li
Publikováno v:
Advanced Materials Interfaces, Vol 10, Iss 17, Pp n/a-n/a (2023)
Abstract TiO2 polymorphs have distinct properties that are widely employed in various applications. However, mechanisms of transformations between these polymorphs are not fully understood, especially at atomic scale, inhibiting advancing the design
Externí odkaz:
https://doaj.org/article/54b0bde8cf3a4888a772826cc759bcbd
Publikováno v:
American Mineralogist. 108:1109-1116
Magnetic contributions have the potential to significantly influence predicted phase stability within alloy and mineral mixing phase diagrams, yet have been historically challenging to incorporate due to a significant increase to phase space sampling
Autor:
Trent R. Graham, Maxime Pouvreau, Rafal Gorniak, Hsiu-Wen Wang, Emily T. Nienhuis, Quin R.S. Miller, Jian Liu, Micah P. Prange, Gregory K. Schenter, Carolyn I. Pearce, Kevin M. Rosso, Aurora E. Clark
Publikováno v:
Journal of Colloid and Interface Science. 637:326-339
Publikováno v:
Physical Chemistry Chemical Physics. 25:6768-6779
Ab initio molecular dynamics simulation reveals the short-range structure of amorphous magnesium, calcium, and strontium carbonates as a function of water content.
Publikováno v:
Chemical Communications. 59:6379-6382
Rotation of carbonate groups allows for incorporation of a large cation impurity in amorphous calcium carbonate.
Publikováno v:
The Journal of Physical Chemistry Letters. 12:6596-6603
Two-dimensional materials exhibit properties promising for novel applications. Topologically protected states at their edges can be harnessed for use in quantum devices. We use ab initio simulations to examine properties of edges in 1T'-WTe2 monolaye
Autor:
Micah P. Prange, Sebastian T. Mergelsberg, Trent R. Graham, Shawn L. Riechers, Sebastien N. Kerisit
Publikováno v:
Crystal Growth & Design. 21:3384-3393
Publikováno v:
Crystal Growth & Design. 21:2212-2221
The structure and transformation of hydrous amorphous calcium carbonate (ACC) are the key to understanding mineralization pathways and their relationship with the properties of the final crystallin...
Publikováno v:
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 490:25-33
Theoretical and computational methods for simulating the creation of ionization tracks by fast ions in solids were applied to the passage of α-particles in CsI, an inorganic scintillator commonly used for radiation detection. The methods were implem