First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr2(WO4)(PO4)2

• Philippe F. Weck,
• Eunja Kim,
• Margaret E. Gordon,
• Jeffery A. Greathouse,
• Rémi Dingreville,
• Charles R. Bryan

Affiliations

Philippe F. Weck

Sandia National Laboratories, Albuquerque, New Mexico, United States

Eunja Kim

Department of Physics and Astronomy, University of Nevada Las Vegas, Las Vegas, Nevada, United States

Margaret E. Gordon

Sandia National Laboratories, Albuquerque, New Mexico, United States

Jeffery A. Greathouse

Sandia National Laboratories, Albuquerque, New Mexico, United States

Rémi Dingreville

Sandia National Laboratories, Albuquerque, New Mexico, United States

Charles R. Bryan

Sandia National Laboratories, Albuquerque, New Mexico, United States