Complex materials are composed of basic units which invariably interact with anharmonic
potentials. It is well known that the dynamics of systems with anharmonic interaction are …

Solid oxide fuel cells (SOFC) have emerged as energy conversion devices in achieving high
efficiency of over 70% with regeneration. The critical components of SOFC include anode …

The General Utility Lattice Program (gulp) has been extended to include the ability to
simulate polymers and surfaces, as well as adding many other new features, and the current …

During the past half-century, the nuclear fuel cycle has generated approximately 1400 metric
tons of plutonium and substantial quantities of the “minor” actinides, such as Np, Am, and …

Single crystals of the entire series of A 2 Ti 2 O 7 (A= Sm to Lu, and Y) pyrochlore
compounds were irradiated by 1-MeV Kr+ ions at temperatures from 293 to 1073 K, and the …

Atomic scale computer simulation has been used to predict activation energies for oxygen
migration. In total, 54 compounds with the A2B2O7 pyrochlore structure were simulated. In …

The isometric pyrochlore structure, A 2 B 2 O 7, is generally susceptible to radiation damage,
but certain compositions are remarkably resistant to radiation damage. In the binary system …

A radiation-induced order–disorder transformation occurs in many A2B2O7 pyrochlore
structure-types by disordering of the A-and B-site cations, as well as anion vacancies. The …

Defects dictate the properties of many functional materials. To understand the behaviour of
defects and their impact on physical properties, it is necessary to identify the most stable …

Ceramic materials based on the fluorite structure and its derivatives are important for
applications in solid oxide fuel cells, sensors, catalysts, gate dielectrics, thermal barrier …