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Negative thermal expansion and phase transition of low-temperature Mg_(2)NiH_(4)
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作者 Qun Luo Qi Cai +9 位作者 Qinfen Gu Yu Shi Bin Liu Xuan Quy Tran Syo Matsumura Tong-Yi Zhang Kazuhiro Nogita Tao Lyu Qian Li Fusheng Pan 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2023年第9期3338-3349,共12页
The negative thermal expansion(NTE) phenomenon is of great significance in fabricating zero thermal expansion(ZTE) materials to avoid thermal shock during heating and cooling. NTE is observed in limited groups of mate... The negative thermal expansion(NTE) phenomenon is of great significance in fabricating zero thermal expansion(ZTE) materials to avoid thermal shock during heating and cooling. NTE is observed in limited groups of materials, e.g., metal cyanides, oxometallates, and metalorganic frameworks, but has not been reported in the family of metal hydrides. Herein, a colossal and continuous negative thermal expansion is firstly developed in the low-temperature phases of LT1-and LT2-Mg_(2)NiH_(4) between 488 K and 733 K from in-situ transmission electron microscope(TEM) video, with the volume contraction reaching 18.7% and 11.3%, respectively. The mechanisms for volume contraction of LT1 and LT2 phases are elucidated from the viewpoints of phase transformation, magnetic transition, and dehydrogenation, which is different from common NTE materials containing flexible polyhedra units in the structure. The linear volume shrinkage of LT2 in the temperature of 488-553 K corresponds to the phase transition of LT2→HT with a thermal expansion coefficient of -799.7 × 10^(-6) K^(-1) revealed by in-situ synchrotron powder X-ray diffraction. The sudden volume contraction in LT1 between 488 and 493 K may be caused by the rapid dehydrogenation of LT1 to Mg_(2)Ni. The revealed phenomenon in single composite material with different structures would be significant for preparing zero thermal expansion materials by tuning the fraction of LT1 and LT2 phases. 展开更多
关键词 Negative thermal expansion Mg_(2)NiH_(4) Phase transformation In situ TEM In situ XRD
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准经典轨迹法研究Ni(~3F_4)+H_2(X^1Σ_g^+)反应
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作者 冉鸣 黄萍 《四川师范大学学报(自然科学版)》 CAS CSCD 2003年第3期275-278,共4页
基于多体展式方法所导出的NiH2( X3Δg)解析势能函数,用准经典的Monte Carlo轨迹法对Ni(3F4)+H2(X1Σ+g,v=j=0)的分子反应动力学过程进行了计算.结果表明此反应的主产物为交换反应Ni(3F4)+H2(X1Σ+g,v=j=0)→NiH(X2Σ+,v′,j′)+H(2Sg)... 基于多体展式方法所导出的NiH2( X3Δg)解析势能函数,用准经典的Monte Carlo轨迹法对Ni(3F4)+H2(X1Σ+g,v=j=0)的分子反应动力学过程进行了计算.结果表明此反应的主产物为交换反应Ni(3F4)+H2(X1Σ+g,v=j=0)→NiH(X2Σ+,v′,j′)+H(2Sg)的NiH(X2Σ+,v′,j′),没有发现NiH2( X3Δg)络合物,从反应截面σr与相对平动能Et的关系发现该反应为有阈能反应,阈能值为33.87kJ mol.同时,由于Ni的质量比氢的大,发生的是直接碰撞,产物散射角分布是向前的. 展开更多
关键词 NiH2 分子反应动力学 轨迹法
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