摘要
Mechanical and magnetic properties of Rh in bcc, fcc structures and RhH in cubic structure are investigated by using first-principles calculations. Theoretical strengths of these structures are given for the first time. The results show that the NaCl-type cubic RhH has a lower bulk modulus and a theoretical strength larger than those of Rh in bcc and fcc structures. A strong magneto-volume effect of a transition from low magnetic moment-low cell volume＇＇ to high magnetic moment-large cell volume＇＇ is also found for both the bcc and fcc Rh structures as well as RhH.
Mechanical and magnetic properties of Rh in bcc, fcc structures and RhH in cubic structure are investigated by using first-principles calculations. Theoretical strengths of these structures are given for the first time. The results show that the NaCl-type cubic RhH has a lower bulk modulus and a theoretical strength larger than those of Rh in bcc and fcc structures. A strong magneto-volume effect of a transition from low magnetic moment-low cell volume＇＇ to high magnetic moment-large cell volume＇＇ is also found for both the bcc and fcc Rh structures as well as RhH.
基金
Supported by the National Natural Science Foundation of China under Grant No 10764003.
