Publication Date
12-12-2019
Department
Ames Laboratory; Physics and Astronomy
Campus Units
Ames Laboratory, Physics and Astronomy
OSTI ID+
1702752
Report Number
IS-J 10127
DOI
10.1016/j.physleta.2019.126189
Journal Title
Physics Letters A
Volume Number
384
Issue Number
9
First Page
126189
Abstract
Titanium exhibits high affinity to hydrogen and the Ti-H compounds are thermodynamically stable. We introduced the Ti elements in the P-H compounds to deal with the thermodynamic-instability issue of the P-H compounds. In this work, ternary hydrogen-rich compounds TiPHn (n = 1-8) were studied and calculated using the density function theory (DFT) method. The results showed that the TiPH4 and TiPH8 had high superconducting critical temperatures (Tc) as well as better stability. Among TiPHn (n = 1-8), the TiPH and TiPH4 were most stable at 50-200 and 250-300 GPa, respectively. For the R-3m-TiPH4 structure, the predicted Tc's are 52 and 62 K at 100 and 250 GPa, respectively, and its larger Young's modulus suggested that it might be potentially synthetized in experiment.
DOE Contract Number(s)
AC02-07CH11358
Language
en
Publisher
Iowa State University Digital Repository, Ames IA (United States)
