Stability of Zirconium Carbide under High Pressure and High Temperature

Abstract

As a prototype refractory and hard transition-metal carbide, the stability of zirconium carbide (ZrC) under extreme conditions is critical for its applications. Despite the extensive theoretical studies, few experimental results are available until now. In this work, we carried out a comprehensive experimental study of ZrC in a large unexplored pressure–temperature region (up to ∼150 GPa and ∼2000 K) by combining in situ high-pressure and high-temperature synchrotron radiation X-ray diffraction with various ex situ characterization techniques. Our results demonstrate that ZrC (B1 phase) remains stable up to ∼154 GPa at room temperature or at ∼40 GPa up to 2000 K, rather than undergoing the predicted B1-to-B2 phase transition. However, under high pressure and temperature, ZrC is extremely active when water is present. It would react with even trace amount of absorbed water to form ZrO2 and CH4. Our results clarify the structural and chemical stability of ZrC at extreme conditions, which would guide the applications of ZrC and provide new experimental constraint for theoretical calculations.

Pressure‐induced enhancement of mechanical performance in ZrC system

“…The stability of zirconium carbide under extreme conditions is critical for its applications. Despite the extensive theoretical and experimental studies, a few systematic analyses of zirconium carbide under high pressures are available [71]. We expect these theoretical results of Zr 4 C 4 , will be helpful for its practical application from cutting/drilling tools to rocket engine and nuclear industry.…”

Mechanical, structural, and thermodynamic properties of TaC-ZrC ultra-high temperature ceramics using first principle methods

“…When G/B exceeds 0.5, it implies the compound is brittle. The other parameter is Cauchy pressure [37], -C C , 12 44 that also determines the brittleness of a compound. When C 12 exceeds C , 44 i.e., the Cauchy pressure possesses positive value, that is indicative for ductility of the compound.…”

“…Afterwards, some other features of ZrC coatings including their structural [7] mechanical properties [8], cytocompatibility [9], corrosion resistance [10], tribological properties [5], and ultra-high temperature oxidation [11] were investigated. More recently, the stability of ZrC under high pressure (up to 150 GPa) and high temperature (up to 2000 K) was studied by Lijie Tan et al [12]. The theoretical approach into the properties of ZrC and ZrCN was also carried out using Density Functional Theory (DFT), indicating DFT is such a powerful method to predict the properties of conventional compounds and new designed materials [13][14][15].…”

Polyester/polyvinyl butyral/zirconium carbide multifunctional composite yarn with high photothermal conversion capacity

“…One of the most efficient materials in solar energy capture and photothermal conversion is zirconium carbide (ZrC). ZrC, as a well‐known ceramic material, has excellent physicochemical properties, such as a high melting point (~3540 °C), high hardness (30–35 GPa), thermochemical stability, biocompatibility, high mechanical strength 12–14 . In addition, zirconium carbide is also an excellent light absorber and can absorb sunlight and convert it into heat energy 15 .…”

“…ZrC, as a well-known ceramic material, has excellent physicochemical properties, such as a high melting point ($3540 C), high hardness (30-35 GPa), thermochemical stability, biocompatibility, high mechanical strength. [12][13][14] In addition, zirconium carbide is also an excellent light absorber and can absorb sunlight and convert it into heat energy. 15 Therefore, zirconium carbide is not only widely used in the fields of ceramic coating, 16 electronic equipment, 17 nuclear fuel and biomedicine, 18,19 but also widely used in the field of photothermal conversion.…”