The equation of state of the Pmmn phase of NiSi.
The equation of state of the Pmmn phase of NiSi.
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DOI：
10.1107/s1600576715020087
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发表时间：
2015-12-01
影响因子：
6.1
通讯作者：
Vocadlo L
中科院分区：
文献类型：
--
作者：
Lord OT;Thomson AR;Wann ET;Wood IG;Dobson DP;Vocadlo L
用金刚石压砧测定了具有Pmmn对称性的NiSi和B_（20）结构的Ni_（53）Si_（47）的室温状态方程，压力为50 GPa。状态方程与现有的实验数据和从头算模拟进行了比较。用同步辐射X射线衍射法在金刚石对顶砧装置上测量了具有Pmmn对称性的NiSi正交相的晶格参数，并在室温下确定了其状态方程。测量进行了高达44 GPa，使用Ne作为压力介质和Au作为压力标准。 用Birch-Murnaghan三阶状态方程拟合得到V0 = 11.650（7）<$3 atom−1，K 0 = 162（3）GPa，K 0′ = 4.6（2）。 此外，还用Ne和He作为压力介质，Cu和Au作为压力标准，在B20结构的Ni 53 Si 47上收集了P-V数据，也达到44 GPa。 用同样的Birch-Murnaghan三阶状态方程拟合得到V0 = 11.364（6）<$3 atom−1，K 0 = 171（4）GPa和K 0′ = 5.5（3）。
The room-temperature equations of state of NiSi with Pmmn symmetry and Ni53Si47 in the B20 structure have been determined to 50 GPa using a diamond anvil cell. The equations of state are compared with existing experimental data and ab initio simulations. The equation of state of the orthorhombic phase of NiSi with Pmmn symmetry has been determined at room temperature from synchrotron-based X-ray diffraction measurements of its lattice parameters, made in a diamond anvil cell. Measurements were performed up to 44 GPa, using Ne as the pressure medium and Au as the pressure standard. The resulting pressure–volume (P–V) data have been fitted with a Birch–Murnaghan equation of state of third order to yield V 0 = 11.650 (7) Å3 atom−1, K 0 = 162 (3) GPa and K 0′ = 4.6 (2). In addition, P–V data have been collected on Ni53Si47 in the B20 structure using both Ne and He as the pressure media and Cu and Au as the pressure standards, also to 44 GPa. A fit using the same Birch–Murnaghan equation of state of third order yields V 0 = 11.364 (6) Å3 atom−1, K 0 = 171 (4) GPa and K 0′ = 5.5 (3).