Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1636359 | Transactions of Nonferrous Metals Society of China | 2013 | 8 Pages |
Abstract
The structural, electronic and mechanical properties of transition metal hydrides (TMH, TM=Mo, Tc, Ru) are investigated by means of first principles calculation based on density functional theory with generalized gradient approximation. Among the five crystallographic structures that have been investigated, the cubic phase is found to be more stable than the hexagonal ones. A structural phase transition from ZB to WC in MoH, NaCl to NiAs in TcH and NaCl to ZB to NiAs in RuH is also predicted under high pressure. The calculated elastic constants indicate that all the three hydrides are mechanically stable at ambient pressure.
Related Topics
Physical Sciences and Engineering
Materials Science
Metals and Alloys
Authors
G. SUDHA PRIYANGA, A.T. ASVINI MEENAATCI, R. RAJESWARA PALANICHAMY, K. IYAKUTTI,