【摘 要】
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We investigate the ZrHn(n=1-6)in a pressure range of 0-300 GPa,using first-principles calculations within density functional theory,showing that the hydrogen content in Zr dramatically increases under
【机 构】
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State Key Laboratory of Superhard Materials,Jilin University
【出 处】
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第26届国际高压科学技术大会、第8届亚洲高压科技学术会议暨第19届中国高压科学技术会议(The 26th Interna
论文部分内容阅读
We investigate the ZrHn(n=1-6)in a pressure range of 0-300 GPa,using first-principles calculations within density functional theory,showing that the hydrogen content in Zr dramatically increases under high pressure and bringing the formation of a new compound: ZrH4.
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